2-chloro-N,N-dihexyl-4-nitrobenzamide

C19H29ClN2O3 — CID 4082207

IUPAC2-chloro-N,N-dihexyl-4-nitrobenzamide
SMILESCCCCCCN(CCCCCC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H29ClN2O3/c1-3-5-7-9-13-21(14-10-8-6-4-2)19(23)17-12-11-16(22(24)25)15-18(17)20/h11-12,15H,3-10,13-14H2,1-2H3
InChIKeyHYGTVVPIURJNGR-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.85
Rot. Bonds12

About 2-chloro-N,N-dihexyl-4-nitrobenzamide

2-chloro-N,N-dihexyl-4-nitrobenzamide (PubChem CID 4082207) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 2-chloro-N,N-dihexyl-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N,N-dihexyl-4-nitrobenzamide
PubChem CID4082207
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name2-chloro-N,N-dihexyl-4-nitrobenzamide
SMILESCCCCCCN(CCCCCC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H29ClN2O3/c1-3-5-7-9-13-21(14-10-8-6-4-2)19(23)17-12-11-16(22(24)25)15-18(17)20/h11-12,15H,3-10,13-14H2,1-2H3
InChIKeyHYGTVVPIURJNGR-UHFFFAOYSA-N
XLogP5.85
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide
CID 3992145
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371
2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
CID 520010
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dihexyl-4-nitrobenzamide?
The IUPAC name of 2-chloro-N,N-dihexyl-4-nitrobenzamide (CID 4082207) is 2-chloro-N,N-dihexyl-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N,N-dihexyl-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N,N-dihexyl-4-nitrobenzamide is CCCCCCN(CCCCCC)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N,N-dihexyl-4-nitrobenzamide?
The InChIKey is HYGTVVPIURJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-3-5-7-9-13-21(14-10-8-6-4-2)19(23)17-12-11-16(22(24)25)15-18(17)20/h11-12,15H,3-10,13-14H2,1-2H3.
What are the key properties of 2-chloro-N,N-dihexyl-4-nitrobenzamide?
2-chloro-N,N-dihexyl-4-nitrobenzamide has a molecular weight of 368.91 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dihexyl-4-nitrobenzamide is sourced from PubChem (CID 4082207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).