[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone

C27H36N4O3 — CID 71619133

IUPAC[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc(CNCCCN2CCN(C3CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H36N4O3/c32-27(24-11-13-26(14-12-24)31(33)34)23-9-7-22(8-10-23)21-28-15-4-16-29-17-19-30(20-18-29)25-5-2-1-3-6-25/h7-14,25,28H,1-6,15-21H2
InChIKeyQEASJGHIVQBMPG-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.26
Rot. Bonds10

About [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone

[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone (PubChem CID 71619133) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone
PubChem CID71619133
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc(CNCCCN2CCN(C3CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H36N4O3/c32-27(24-11-13-26(14-12-24)31(33)34)23-9-7-22(8-10-23)21-28-15-4-16-29-17-19-30(20-18-29)25-5-2-1-3-6-25/h7-14,25,28H,1-6,15-21H2
InChIKeyQEASJGHIVQBMPG-UHFFFAOYSA-N
XLogP4.26
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577390
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone
CID 22322316
N-cyclopropyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 62316575
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 43748215

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone (CID 71619133) is [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone is O=C(c1ccc(CNCCCN2CCN(C3CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone?
The InChIKey is QEASJGHIVQBMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c32-27(24-11-13-26(14-12-24)31(33)34)23-9-7-22(8-10-23)21-28-15-4-16-29-17-19-30(20-18-29)25-5-2-1-3-6-25/h7-14,25,28H,1-6,15-21H2.
What are the key properties of [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone?
[4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone has a molecular weight of 464.61 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-cyclohexylpiperazin-1-yl)propylamino]methyl]phenyl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 71619133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).