[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid

C19H28N4O6 — CID 139433921

IUPAC[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc([N+](=O)[O-])c1NCC(C)(C)C
InChIInChI=1S/C19H28N4O6/c1-19(2,3)11-20-16-14(23(27)28)8-12(9-15(16)29-4)17(24)22-7-5-6-13(10-22)21-18(25)26/h8-9,13,20-21H,5-7,10-11H2,1-4H3,(H,25,26)
InChIKeyPHDDHEDPCCMBBV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.93
Rot. Bonds6

About [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid

[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid (PubChem CID 139433921) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid
PubChem CID139433921
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc([N+](=O)[O-])c1NCC(C)(C)C
InChIInChI=1S/C19H28N4O6/c1-19(2,3)11-20-16-14(23(27)28)8-12(9-15(16)29-4)17(24)22-7-5-6-13(10-22)21-18(25)26/h8-9,13,20-21H,5-7,10-11H2,1-4H3,(H,25,26)
InChIKeyPHDDHEDPCCMBBV-UHFFFAOYSA-N
XLogP2.93
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
CID 154359204
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
(3,5-dimethoxy-4-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493630
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate
CID 130366774
[1-[2-(6-ethyl-2-methylthieno[2,3-b]pyrrol-5-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 155433390
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
CID 158069506

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid (CID 139433921) is [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid is COc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc([N+](=O)[O-])c1NCC(C)(C)C.
What is the InChIKey of [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid?
The InChIKey is PHDDHEDPCCMBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-19(2,3)11-20-16-14(23(27)28)8-12(9-15(16)29-4)17(24)22-7-5-6-13(10-22)21-18(25)26/h8-9,13,20-21H,5-7,10-11H2,1-4H3,(H,25,26).
What are the key properties of [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid?
[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid has a molecular weight of 408.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 139433921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).