3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide

C28H33N5O4 — CID 24789208

IUPAC3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide
SMILESNC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H33N5O4/c29-27(34)19-25(31-28(35)18-21-9-6-8-20-7-2-3-10-23(20)21)22-11-12-24(26(17-22)33(36)37)30-13-16-32-14-4-1-5-15-32/h2-3,6-12,17,25,30H,1,4-5,13-16,18-19H2,(H2,29,34)(H,31,35)
InChIKeyADEGDMBDJNAQBV-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.92
Rot. Bonds11

About 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide

3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide (PubChem CID 24789208) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide
PubChem CID24789208
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide
SMILESNC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H33N5O4/c29-27(34)19-25(31-28(35)18-21-9-6-8-20-7-2-3-10-23(20)21)22-11-12-24(26(17-22)33(36)37)30-13-16-32-14-4-1-5-15-32/h2-3,6-12,17,25,30H,1,4-5,13-16,18-19H2,(H2,29,34)(H,31,35)
InChIKeyADEGDMBDJNAQBV-UHFFFAOYSA-N
XLogP3.92
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.92
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

3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide
CID 24789201
3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide
CID 16746235
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide
CID 16746162
2-(2-nitrophenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 42948492
4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
CID 60502670
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-nitro-4-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzenesulfonamide
CID 55433861
N-[(2-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654094
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112771892
(3R)-3-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 1266491
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961

Frequently Asked Questions

What is the IUPAC name of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide?
The IUPAC name of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide (CID 24789208) is 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide.
What is the SMILES notation for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide?
The canonical SMILES for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide is NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide?
The InChIKey is ADEGDMBDJNAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c29-27(34)19-25(31-28(35)18-21-9-6-8-20-7-2-3-10-23(20)21)22-11-12-24(26(17-22)33(36)37)30-13-16-32-14-4-1-5-15-32/h2-3,6-12,17,25,30H,1,4-5,13-16,18-19H2,(H2,29,34)(H,31,35).
What are the key properties of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide?
3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide has a molecular weight of 503.60 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide is sourced from PubChem (CID 24789208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).