N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide

C27H26BrN3O4 — CID 154709279

IUPACN-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide
SMILESO=C(NC1CCCCC1)C(c1cccc(Br)c1)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C27H26BrN3O4/c28-21-11-7-9-19(17-21)25(26(32)29-22-12-3-1-4-13-22)30(23-14-5-2-6-15-23)27(33)20-10-8-16-24(18-20)31(34)35/h2,5-11,14-18,22,25H,1,3-4,12-13H2,(H,29,32)
InChIKeyBYSGGHZFEXNFAA-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.19
Rot. Bonds7

About N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide

N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide (PubChem CID 154709279) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide
PubChem CID154709279
Molecular FormulaC27H26BrN3O4
Molecular Weight536.43 g/mol
Exact Mass535.11
IUPAC NameN-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide
SMILESO=C(NC1CCCCC1)C(c1cccc(Br)c1)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C27H26BrN3O4/c28-21-11-7-9-19(17-21)25(26(32)29-22-12-3-1-4-13-22)30(23-14-5-2-6-15-23)27(33)20-10-8-16-24(18-20)31(34)35/h2,5-11,14-18,22,25H,1,3-4,12-13H2,(H,29,32)
InChIKeyBYSGGHZFEXNFAA-UHFFFAOYSA-N
XLogP6.19
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide
CID 154709281
N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-phenylpyridine-2-carboxamide
CID 3206049
2-(2-cyanoanilino)-N-cyclohexyl-2-(3-nitrophenyl)acetamide
CID 102425503
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46824469
N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450
N-(3-chlorophenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]furan-2-carboxamide
CID 1441687
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 1435781
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 3219206
2-(N-(2-chloroacetyl)-4-fluoroanilino)-N-cyclohexyl-2-phenylacetamide
CID 53364514
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)thiophene-2-carboxamide
CID 1465576

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide?
The IUPAC name of N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide (CID 154709279) is N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide?
The canonical SMILES for N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide is O=C(NC1CCCCC1)C(c1cccc(Br)c1)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide?
The InChIKey is BYSGGHZFEXNFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4/c28-21-11-7-9-19(17-21)25(26(32)29-22-12-3-1-4-13-22)30(23-14-5-2-6-15-23)27(33)20-10-8-16-24(18-20)31(34)35/h2,5-11,14-18,22,25H,1,3-4,12-13H2,(H,29,32).
What are the key properties of N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide?
N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide has a molecular weight of 536.43 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide is sourced from PubChem (CID 154709279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).