N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide

C21H27N3O3 — CID 15741730

IUPACN-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide
SMILESCCN(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-2-23(17-18-9-5-3-6-10-18)16-8-4-7-15-22-21(25)19-11-13-20(14-12-19)24(26)27/h3,5-6,9-14H,2,4,7-8,15-17H2,1H3,(H,22,25)
InChIKeyRTWHDTOFQGTTGN-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.02
Rot. Bonds11

About N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide

N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide (PubChem CID 15741730) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide
PubChem CID15741730
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide
SMILESCCN(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C21H27N3O3/c1-2-23(17-18-9-5-3-6-10-18)16-8-4-7-15-22-21(25)19-11-13-20(14-12-19)24(26)27/h3,5-6,9-14H,2,4,7-8,15-17H2,1H3,(H,22,25)
InChIKeyRTWHDTOFQGTTGN-UHFFFAOYSA-N
XLogP4.02
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N-[5-[benzyl(ethyl)amino]pentyl]-4-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

N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
CID 88687711
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
1-N,3-N-bis[4-[3-(diethylamino)propylcarbamoyl]phenyl]-5-nitrobenzene-1,3-dicarboxamide
CID 122202498
6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate
CID 101182863
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
CID 110169527
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide?
The IUPAC name of N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide (CID 15741730) is N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide is CCN(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide?
The InChIKey is RTWHDTOFQGTTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-23(17-18-9-5-3-6-10-18)16-8-4-7-15-22-21(25)19-11-13-20(14-12-19)24(26)27/h3,5-6,9-14H,2,4,7-8,15-17H2,1H3,(H,22,25).
What are the key properties of N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide?
N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide has a molecular weight of 369.47 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide is sourced from PubChem (CID 15741730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).