4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide

C30H34N4O3 — CID 158962074

IUPAC4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide
SMILESC/N=C(\C)N1CCCN(c2ccc(C(=O)Nc3c(O)cccc3CC(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C30H34N4O3/c1-21-8-10-23(11-9-21)28(36)20-25-6-4-7-27(35)29(25)32-30(37)24-12-14-26(15-13-24)34-17-5-16-33(18-19-34)22(2)31-3/h4,6-15,35H,5,16-20H2,1-3H3,(H,32,37)/b31-22+
InChIKeyJMTADBUYHDRALW-DFKUXCBWSA-N
MW498.63 g/mol
LogP4.94
Rot. Bonds6

About 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide

4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide (PubChem CID 158962074) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide
PubChem CID158962074
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide
SMILESC/N=C(\C)N1CCCN(c2ccc(C(=O)Nc3c(O)cccc3CC(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C30H34N4O3/c1-21-8-10-23(11-9-21)28(36)20-25-6-4-7-27(35)29(25)32-30(37)24-12-14-26(15-13-24)34-17-5-16-33(18-19-34)22(2)31-3/h4,6-15,35H,5,16-20H2,1-3H3,(H,32,37)/b31-22+
InChIKeyJMTADBUYHDRALW-DFKUXCBWSA-N
XLogP4.94
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
CID 159256027
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
N-[2-hydroxy-6-(2-oxo-2-quinolin-3-ylethyl)phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
CID 159029873
N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
CID 59108382
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
4-piperidin-1-yl-N-(2,4,6-trimethylphenyl)benzamide
CID 21368177
N-(2,5-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282282
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1056019
2-(2-hydroxyphenyl)-1-(4-methylphenyl)ethanone
CID 2303827
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640

Frequently Asked Questions

What is the IUPAC name of 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide?
The IUPAC name of 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide (CID 158962074) is 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide?
The canonical SMILES for 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide is C/N=C(\C)N1CCCN(c2ccc(C(=O)Nc3c(O)cccc3CC(=O)c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide?
The InChIKey is JMTADBUYHDRALW-DFKUXCBWSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-21-8-10-23(11-9-21)28(36)20-25-6-4-7-27(35)29(25)32-30(37)24-12-14-26(15-13-24)34-17-5-16-33(18-19-34)22(2)31-3/h4,6-15,35H,5,16-20H2,1-3H3,(H,32,37)/b31-22+.
What are the key properties of 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide?
4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide has a molecular weight of 498.63 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(C,N-dimethylcarbonimidoyl)-1,4-diazepan-1-yl]-N-[2-hydroxy-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 158962074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).