N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide

C24H40N2O4 — CID 57236294

IUPACN-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
SMILESCCCCCCCCCCCCCCCCN(CO)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(21-27)24(28)22-17-16-18-23(20-22)26(29)30/h16-18,20,27H,2-15,19,21H2,1H3
InChIKeyRRIAEIVXUJSHPD-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.47
Rot. Bonds18

About N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide

N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide (PubChem CID 57236294) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
PubChem CID57236294
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC NameN-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
SMILESCCCCCCCCCCCCCCCCN(CO)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(21-27)24(28)22-17-16-18-23(20-22)26(29)30/h16-18,20,27H,2-15,19,21H2,1H3
InChIKeyRRIAEIVXUJSHPD-UHFFFAOYSA-N
XLogP6.47
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hexadecyl-N-(hydroxymethyl)-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

N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide
CID 3531708
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
1-(3-nitrophenyl)hexan-1-one
CID 12026868
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
CID 57188026
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
3-methyl-N,N-di(undecyl)benzamide
CID 533252
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide?
The IUPAC name of N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide (CID 57236294) is N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide.
What is the SMILES notation for N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide?
The canonical SMILES for N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide is CCCCCCCCCCCCCCCCN(CO)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide?
The InChIKey is RRIAEIVXUJSHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(21-27)24(28)22-17-16-18-23(20-22)26(29)30/h16-18,20,27H,2-15,19,21H2,1H3.
What are the key properties of N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide?
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide has a molecular weight of 420.59 g/mol, XLogP of 6.47, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide is sourced from PubChem (CID 57236294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).