4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H30BrN7O2 — CID 22502335

IUPAC4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccccc1C1=CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C30H30BrN7O2/c1-20(22-15-17-25(31)18-16-22)32-30(40)38(27-10-6-5-9-26(27)23-7-3-2-4-8-23)19-21-11-13-24(14-12-21)28(39)33-29-34-36-37-35-29/h5-7,9-18,20H,2-4,8,19H2,1H3,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyGVAOHSRHQUKCRO-UHFFFAOYSA-N
MW600.52 g/mol
LogP6.65
Rot. Bonds8

About 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22502335) has the molecular formula C30H30BrN7O2 and a molecular weight of 600.52 g/mol. Its IUPAC name is 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22502335
Molecular FormulaC30H30BrN7O2
Molecular Weight600.52 g/mol
Exact Mass599.16
IUPAC Name4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccccc1C1=CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C30H30BrN7O2/c1-20(22-15-17-25(31)18-16-22)32-30(40)38(27-10-6-5-9-26(27)23-7-3-2-4-8-23)19-21-11-13-24(14-12-21)28(39)33-29-34-36-37-35-29/h5-7,9-18,20H,2-4,8,19H2,1H3,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyGVAOHSRHQUKCRO-UHFFFAOYSA-N
XLogP6.65
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(cyclohexen-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549835
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549877
4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549809
4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 67489112
4-(bromomethyl)-N-[1-(4-bromophenyl)ethyl]benzamide
CID 102850891
4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549934
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062659
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
CID 173076099
4-[(cyclohexylamino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 57246495
3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 22502345

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22502335) is 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(NC(=O)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccccc1C1=CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is GVAOHSRHQUKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN7O2/c1-20(22-15-17-25(31)18-16-22)32-30(40)38(27-10-6-5-9-26(27)23-7-3-2-4-8-23)19-21-11-13-24(14-12-21)28(39)33-29-34-36-37-35-29/h5-7,9-18,20H,2-4,8,19H2,1H3,(H,32,40)(H2,33,34,35,36,37,39).
What are the key properties of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 600.52 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-2-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22502335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).