N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide

C18H19N5O6 — CID 82097526

IUPACN-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide
SMILESNCCCNC(=O)c1ccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N5O6/c19-6-1-7-20-17(24)13-4-2-12(3-5-13)11-21-18(25)14-8-15(22(26)27)10-16(9-14)23(28)29/h2-5,8-10H,1,6-7,11,19H2,(H,20,24)(H,21,25)
InChIKeyVNJHJYVGYHFFJV-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.51
Rot. Bonds9

About N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide

N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide (PubChem CID 82097526) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide
PubChem CID82097526
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC NameN-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide
SMILESNCCCNC(=O)c1ccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N5O6/c19-6-1-7-20-17(24)13-4-2-12(3-5-13)11-21-18(25)14-8-15(22(26)27)10-16(9-14)23(28)29/h2-5,8-10H,1,6-7,11,19H2,(H,20,24)(H,21,25)
InChIKeyVNJHJYVGYHFFJV-UHFFFAOYSA-N
XLogP1.51
TPSA170.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide (CID 82097526) is N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide is NCCCNC(=O)c1ccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide?
The InChIKey is VNJHJYVGYHFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c19-6-1-7-20-17(24)13-4-2-12(3-5-13)11-21-18(25)14-8-15(22(26)27)10-16(9-14)23(28)29/h2-5,8-10H,1,6-7,11,19H2,(H,20,24)(H,21,25).
What are the key properties of N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide?
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide has a molecular weight of 401.38 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 82097526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).