N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide

C19H19ClN2O3 — CID 60584220

IUPACN-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C19H19ClN2O3/c20-18-11-16(22(24)25)9-10-17(18)19(23)21(13-15-7-4-8-15)12-14-5-2-1-3-6-14/h1-3,5-6,9-11,15H,4,7-8,12-13H2
InChIKeyVJXYXYBOYHNONE-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.69
Rot. Bonds6

About N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide

N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide (PubChem CID 60584220) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.82 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
PubChem CID60584220
Molecular FormulaC19H19ClN2O3
Molecular Weight358.82 g/mol
Exact Mass358.11
IUPAC NameN-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C19H19ClN2O3/c20-18-11-16(22(24)25)9-10-17(18)19(23)21(13-15-7-4-8-15)12-14-5-2-1-3-6-14/h1-3,5-6,9-11,15H,4,7-8,12-13H2
InChIKeyVJXYXYBOYHNONE-UHFFFAOYSA-N
XLogP4.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
3-[benzyl(oxan-4-ylmethyl)carbamoyl]-5-nitrobenzoic acid
CID 119184860
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
5-[benzyl(cyclobutylmethyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685289
N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide
CID 3348745
2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 62877600
N-benzyl-2-chloro-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 4071656

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide?
The IUPAC name of N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide (CID 60584220) is N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide?
The canonical SMILES for N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide is O=C(c1ccc([N+](=O)[O-])cc1Cl)N(Cc1ccccc1)CC1CCC1.
What is the InChIKey of N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide?
The InChIKey is VJXYXYBOYHNONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-18-11-16(22(24)25)9-10-17(18)19(23)21(13-15-7-4-8-15)12-14-5-2-1-3-6-14/h1-3,5-6,9-11,15H,4,7-8,12-13H2.
What are the key properties of N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide?
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide has a molecular weight of 358.82 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide is sourced from PubChem (CID 60584220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).