N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide

C18H20N4O4 — CID 82097424

IUPACN-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
SMILESNCc1ccc(C(=O)NCCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O4/c19-12-13-5-7-14(8-6-13)17(23)20-9-2-10-21-18(24)15-3-1-4-16(11-15)22(25)26/h1,3-8,11H,2,9-10,12,19H2,(H,20,23)(H,21,24)
InChIKeyZYXSTQDPADHERM-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.60
Rot. Bonds8

About N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide

N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide (PubChem CID 82097424) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
PubChem CID82097424
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC NameN-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
SMILESNCc1ccc(C(=O)NCCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N4O4/c19-12-13-5-7-14(8-6-13)17(23)20-9-2-10-21-18(24)15-3-1-4-16(11-15)22(25)26/h1,3-8,11H,2,9-10,12,19H2,(H,20,23)(H,21,24)
InChIKeyZYXSTQDPADHERM-UHFFFAOYSA-N
XLogP1.60
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
CID 119320517
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide
CID 82097526
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 121062107
bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 123712463

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide (CID 82097424) is N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide is NCc1ccc(C(=O)NCCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide?
The InChIKey is ZYXSTQDPADHERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c19-12-13-5-7-14(8-6-13)17(23)20-9-2-10-21-18(24)15-3-1-4-16(11-15)22(25)26/h1,3-8,11H,2,9-10,12,19H2,(H,20,23)(H,21,24).
What are the key properties of N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide?
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide has a molecular weight of 356.38 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide is sourced from PubChem (CID 82097424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).