4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide

C31H36BrN7O2 — CID 173076099

IUPAC4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
SMILESC/N=N/C(=NN)NC(=O)c1ccc(CN(C(=O)NC(C)c2ccc(Br)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H36BrN7O2/c1-21(23-12-16-27(32)17-13-23)35-31(41)39(28-18-14-25(15-19-28)24-6-4-3-5-7-24)20-22-8-10-26(11-9-22)29(40)36-30(37-33)38-34-2/h8-19,21,24H,3-7,20,33H2,1-2H3,(H,35,41)(H,36,37,40)/b38-34+
InChIKeyRDCWMOKKWSIUOT-XCWGLRIOSA-N
MW618.58 g/mol
LogP7.02
Rot. Bonds7

About 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide

4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide (PubChem CID 173076099) has the molecular formula C31H36BrN7O2 and a molecular weight of 618.58 g/mol. Its IUPAC name is 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide.

Molecular Properties

Compound Name4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
PubChem CID173076099
Molecular FormulaC31H36BrN7O2
Molecular Weight618.58 g/mol
Exact Mass617.21
IUPAC Name4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
SMILESC/N=N/C(=NN)NC(=O)c1ccc(CN(C(=O)NC(C)c2ccc(Br)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H36BrN7O2/c1-21(23-12-16-27(32)17-13-23)35-31(41)39(28-18-14-25(15-19-28)24-6-4-3-5-7-24)20-22-8-10-26(11-9-22)29(40)36-30(37-33)38-34-2/h8-19,21,24H,3-7,20,33H2,1-2H3,(H,35,41)(H,36,37,40)/b38-34+
InChIKeyRDCWMOKKWSIUOT-XCWGLRIOSA-N
XLogP7.02
TPSA124.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483835
4-[[4-cyclohexyl-N-[[2-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide
CID 173338096
[N-[4-[(4-cyclohexyl-N-(4-cyclohexylbenzoyl)anilino)methyl]benzoyl]carbamohydrazonoyl]iminoazanium
CID 163818251
4-[[4-cyclohexyl-N-[[(1R)-1-phenylethyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68907342
4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide
CID 153259048
4-[[4-cyclohexyl-N-(2-phenylethylcarbamoyl)anilino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
CID 173076089
[N'-[4-[[4-cyclohexyl-N-[(3,5-dibromophenyl)carbamoyl]anilino]methyl]benzoyl]carbamimidoyl]iminoazanium
CID 142027395
4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 173338098
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
N-[(Z)-N-amino-N-methylcarbamohydrazonoyl]-4-[(4-cyclohexyl-N-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino)methyl]benzamide
CID 142027346
4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 22311090

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide?
The IUPAC name of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide (CID 173076099) is 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide.
What is the SMILES notation for 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide?
The canonical SMILES for 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide is C/N=N/C(=NN)NC(=O)c1ccc(CN(C(=O)NC(C)c2ccc(Br)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide?
The InChIKey is RDCWMOKKWSIUOT-XCWGLRIOSA-N. The full InChI is InChI=1S/C31H36BrN7O2/c1-21(23-12-16-27(32)17-13-23)35-31(41)39(28-18-14-25(15-19-28)24-6-4-3-5-7-24)20-22-8-10-26(11-9-22)29(40)36-30(37-33)38-34-2/h8-19,21,24H,3-7,20,33H2,1-2H3,(H,35,41)(H,36,37,40)/b38-34+.
What are the key properties of 4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide?
4-[[N-[1-(4-bromophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide has a molecular weight of 618.58 g/mol, XLogP of 7.02, 7 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]-4-cyclohexylanilino]methyl]-N-(N-methyliminocarbamohydrazonoyl)benzamide is sourced from PubChem (CID 173076099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).