N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide

C26H22ClN3O5 — CID 30343232

IUPACN-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N(CCCNc1cc(=O)oc2ccccc12)Cc1ccccc1
InChIInChI=1S/C26H22ClN3O5/c27-22-15-19(30(33)34)11-12-20(22)26(32)29(17-18-7-2-1-3-8-18)14-6-13-28-23-16-25(31)35-24-10-5-4-9-21(23)24/h1-5,7-12,15-16,28H,6,13-14,17H2
InChIKeyVQGQVFYUWYWQQI-UHFFFAOYSA-N
MW491.93 g/mol
LogP5.50
Rot. Bonds9

About N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide

N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide (PubChem CID 30343232) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
PubChem CID30343232
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC NameN-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N(CCCNc1cc(=O)oc2ccccc12)Cc1ccccc1
InChIInChI=1S/C26H22ClN3O5/c27-22-15-19(30(33)34)11-12-20(22)26(32)29(17-18-7-2-1-3-8-18)14-6-13-28-23-16-25(31)35-24-10-5-4-9-21(23)24/h1-5,7-12,15-16,28H,6,13-14,17H2
InChIKeyVQGQVFYUWYWQQI-UHFFFAOYSA-N
XLogP5.50
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-benzyl-2-methoxy-3-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
CID 30343461
N-benzyl-2-(2-nitrophenoxy)-N-[3-[(2-oxochromen-4-yl)amino]propyl]acetamide
CID 30343311
N-benzyl-2-(4-fluorophenoxy)-N-[3-[(2-oxochromen-4-yl)amino]propyl]acetamide
CID 30343292
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide
CID 42702324
2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 42701344
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
The IUPAC name of N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide (CID 30343232) is N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide.
What is the SMILES notation for N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
The canonical SMILES for N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide is O=C(c1ccc([N+](=O)[O-])cc1Cl)N(CCCNc1cc(=O)oc2ccccc12)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
The InChIKey is VQGQVFYUWYWQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c27-22-15-19(30(33)34)11-12-20(22)26(32)29(17-18-7-2-1-3-8-18)14-6-13-28-23-16-25(31)35-24-10-5-4-9-21(23)24/h1-5,7-12,15-16,28H,6,13-14,17H2.
What are the key properties of N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide?
N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide has a molecular weight of 491.93 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide is sourced from PubChem (CID 30343232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).