N,N-dibenzyl-5-chloro-2-nitrobenzamide

C21H17ClN2O3 — CID 1222313

IUPACN,N-dibenzyl-5-chloro-2-nitrobenzamide
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H17ClN2O3/c22-18-11-12-20(24(26)27)19(13-18)21(25)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyULUHKYBKKCSQRG-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.09
Rot. Bonds6

About N,N-dibenzyl-5-chloro-2-nitrobenzamide

N,N-dibenzyl-5-chloro-2-nitrobenzamide (PubChem CID 1222313) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is N,N-dibenzyl-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN,N-dibenzyl-5-chloro-2-nitrobenzamide
PubChem CID1222313
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC NameN,N-dibenzyl-5-chloro-2-nitrobenzamide
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H17ClN2O3/c22-18-11-12-20(24(26)27)19(13-18)21(25)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyULUHKYBKKCSQRG-UHFFFAOYSA-N
XLogP5.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.09
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

N,N-bis(2-amino-2-oxoethyl)-5-chloro-2-nitrobenzamide
CID 62923763
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286230
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
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N-benzyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
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5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-5-chloro-2-nitrobenzamide?
The IUPAC name of N,N-dibenzyl-5-chloro-2-nitrobenzamide (CID 1222313) is N,N-dibenzyl-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N,N-dibenzyl-5-chloro-2-nitrobenzamide?
The canonical SMILES for N,N-dibenzyl-5-chloro-2-nitrobenzamide is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-5-chloro-2-nitrobenzamide?
The InChIKey is ULUHKYBKKCSQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-18-11-12-20(24(26)27)19(13-18)21(25)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of N,N-dibenzyl-5-chloro-2-nitrobenzamide?
N,N-dibenzyl-5-chloro-2-nitrobenzamide has a molecular weight of 380.83 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 1222313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).