4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride

C52H72ClN9O13 — CID 159935330

IUPAC4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)ccc1[N+](=O)[O-].COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1[N+](=O)[O-].COc1cc(C(=O)O)ccc1[N+](=O)[O-].NC1CCC(N2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C22H32N4O4.C14H27N3.C8H6ClNO4.C8H7NO5/c1-30-21-14-17(4-9-20(21)26(28)29)22(27)23-18-5-7-19(8-6-18)25-12-10-24(11-13-25)15-16-2-3-16;15-13-3-5-14(6-4-13)17-9-7-16(8-10-17)11-12-1-2-12;1-14-7-4-5(8(9)11)2-3-6(7)10(12)13;1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h4,9,14,16,18-19H,2-3,5-8,10-13,15H2,1H3,(H,23,27);12-14H,1-11,15H2;2-4H,1H3;2-4H,1H3,(H,10,11)
InChIKeyOAEDZMOYJMNQKE-UHFFFAOYSA-N
MW1066.65 g/mol
LogP7.24
Rot. Bonds16

About 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride

4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride (PubChem CID 159935330) has the molecular formula C52H72ClN9O13 and a molecular weight of 1066.65 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride
PubChem CID159935330
Molecular FormulaC52H72ClN9O13
Molecular Weight1066.65 g/mol
Exact Mass1065.49
IUPAC Name4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)ccc1[N+](=O)[O-].COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1[N+](=O)[O-].COc1cc(C(=O)O)ccc1[N+](=O)[O-].NC1CCC(N2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C22H32N4O4.C14H27N3.C8H6ClNO4.C8H7NO5/c1-30-21-14-17(4-9-20(21)26(28)29)22(27)23-18-5-7-19(8-6-18)25-12-10-24(11-13-25)15-16-2-3-16;15-13-3-5-14(6-4-13)17-9-7-16(8-10-17)11-12-1-2-12;1-14-7-4-5(8(9)11)2-3-6(7)10(12)13;1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h4,9,14,16,18-19H,2-3,5-8,10-13,15H2,1H3,(H,23,27);12-14H,1-11,15H2;2-4H,1H3;2-4H,1H3,(H,10,11)
InChIKeyOAEDZMOYJMNQKE-UHFFFAOYSA-N
XLogP7.24
TPSA279.56 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.65
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride with MolForge

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Related Compounds

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 121454280
N-(2-aminocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783797
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
N-(4-aminocyclohexyl)-3-methoxy-4-methylbenzamide;hydrochloride
CID 119474495
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
4-amino-N-cyclohexyl-3-methoxybenzamide;1-(cyclopropylmethyl)piperazine;ethane
CID 143522216
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride?
The IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride (CID 159935330) is 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride?
The canonical SMILES for 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride is COc1cc(C(=O)Cl)ccc1[N+](=O)[O-].COc1cc(C(=O)NC2CCC(N3CCN(CC4CC4)CC3)CC2)ccc1[N+](=O)[O-].COc1cc(C(=O)O)ccc1[N+](=O)[O-].NC1CCC(N2CCN(CC3CC3)CC2)CC1.
What is the InChIKey of 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride?
The InChIKey is OAEDZMOYJMNQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4.C14H27N3.C8H6ClNO4.C8H7NO5/c1-30-21-14-17(4-9-20(21)26(28)29)22(27)23-18-5-7-19(8-6-18)25-12-10-24(11-13-25)15-16-2-3-16;15-13-3-5-14(6-4-13)17-9-7-16(8-10-17)11-12-1-2-12;1-14-7-4-5(8(9)11)2-3-6(7)10(12)13;1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h4,9,14,16,18-19H,2-3,5-8,10-13,15H2,1H3,(H,23,27);12-14H,1-11,15H2;2-4H,1H3;2-4H,1H3,(H,10,11).
What are the key properties of 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride?
4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride has a molecular weight of 1066.65 g/mol, XLogP of 7.24, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexan-1-amine;N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-nitrobenzamide;3-methoxy-4-nitrobenzoic acid;3-methoxy-4-nitrobenzoyl chloride is sourced from PubChem (CID 159935330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).