4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C34H32N6O2 — CID 68908694

IUPAC4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)C=Cc2cccc3ccccc23)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C34H32N6O2/c41-32(22-19-28-11-6-10-27-9-4-5-12-31(27)28)40(30-20-17-26(18-21-30)25-7-2-1-3-8-25)23-24-13-15-29(16-14-24)33(42)35-34-36-38-39-37-34/h4-6,9-22,25H,1-3,7-8,23H2,(H2,35,36,37,38,39,42)
InChIKeyXQJWNHDWEZWQRZ-UHFFFAOYSA-N
MW556.67 g/mol
LogP6.90
Rot. Bonds8

About 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 68908694) has the molecular formula C34H32N6O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID68908694
Molecular FormulaC34H32N6O2
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC Name4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)C=Cc2cccc3ccccc23)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C34H32N6O2/c41-32(22-19-28-11-6-10-27-9-4-5-12-31(27)28)40(30-20-17-26(18-21-30)25-7-2-1-3-8-25)23-24-13-15-29(16-14-24)33(42)35-34-36-38-39-37-34/h4-6,9-22,25H,1-3,7-8,23H2,(H2,35,36,37,38,39,42)
InChIKeyXQJWNHDWEZWQRZ-UHFFFAOYSA-N
XLogP6.90
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
CID 59117033
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid
CID 59117007
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502038
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[[4-cyclohexyl-N-[[3-(cyclopropylmethylsulfonyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549976
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[[4-cyclohexyl-N-[(3-thiophen-3-ylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549966
1-N-(4-cyclohexylphenyl)-4-N-(2H-tetrazol-5-yl)benzene-1,4-dicarboxamide
CID 22501855
N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-4-[(4-cyclohexyl-N-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino)methyl]benzamide
CID 142027346

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 68908694) is 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)C=Cc2cccc3ccccc23)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is XQJWNHDWEZWQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O2/c41-32(22-19-28-11-6-10-27-9-4-5-12-31(27)28)40(30-20-17-26(18-21-30)25-7-2-1-3-8-25)23-24-13-15-29(16-14-24)33(42)35-34-36-38-39-37-34/h4-6,9-22,25H,1-3,7-8,23H2,(H2,35,36,37,38,39,42).
What are the key properties of 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 556.67 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-(3-naphthalen-1-ylprop-2-enoyl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 68908694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).