2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide

C27H29N5O5 — CID 91327314

IUPAC2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOCc1cc(C(=O)Nc2ccccc2N2CCCCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C27H29N5O5/c1-37-17-19-16-18(26(33)30-22-9-3-4-10-23(22)31-14-5-2-6-15-31)12-13-21(19)29-27(34)20-8-7-11-24(25(20)28)32(35)36/h3-4,7-13,16H,2,5-6,14-15,17,28H2,1H3,(H,29,34)(H,30,33)
InChIKeyCJMYKLPEAPIYKD-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.82
Rot. Bonds8

About 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide

2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 91327314) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide
PubChem CID91327314
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOCc1cc(C(=O)Nc2ccccc2N2CCCCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C27H29N5O5/c1-37-17-19-16-18(26(33)30-22-9-3-4-10-23(22)31-14-5-2-6-15-31)12-13-21(19)29-27(34)20-8-7-11-24(25(20)28)32(35)36/h3-4,7-13,16H,2,5-6,14-15,17,28H2,1H3,(H,29,34)(H,30,33)
InChIKeyCJMYKLPEAPIYKD-UHFFFAOYSA-N
XLogP4.82
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 40612524
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 2960558
2-amino-N-(2-chlorophenyl)-3-nitrobenzamide
CID 115677618
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
5-nitro-N-(2-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 46486849
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 7346441

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide (CID 91327314) is 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide is COCc1cc(C(=O)Nc2ccccc2N2CCCCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is CJMYKLPEAPIYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-37-17-19-16-18(26(33)30-22-9-3-4-10-23(22)31-14-5-2-6-15-31)12-13-21(19)29-27(34)20-8-7-11-24(25(20)28)32(35)36/h3-4,7-13,16H,2,5-6,14-15,17,28H2,1H3,(H,29,34)(H,30,33).
What are the key properties of 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide?
2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 503.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(methoxymethyl)-4-[(2-piperidin-1-ylphenyl)carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 91327314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).