N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide

C33H34N4O3 — CID 59108382

IUPACN-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H34N4O3/c1-24-11-13-26(14-12-24)32(39)34-29-9-5-10-30(38)31(29)35-33(40)27-15-17-28(18-16-27)37-20-6-19-36(21-22-37)23-25-7-3-2-4-8-25/h2-5,7-18,38H,6,19-23H2,1H3,(H,34,39)(H,35,40)
InChIKeyJRZATPGXOGGPKY-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.92
Rot. Bonds7

About N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide

N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide (PubChem CID 59108382) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
PubChem CID59108382
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC NameN-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H34N4O3/c1-24-11-13-26(14-12-24)32(39)34-29-9-5-10-30(38)31(29)35-33(40)27-15-17-28(18-16-27)37-20-6-19-36(21-22-37)23-25-7-3-2-4-8-25/h2-5,7-18,38H,6,19-23H2,1H3,(H,34,39)(H,35,40)
InChIKeyJRZATPGXOGGPKY-UHFFFAOYSA-N
XLogP5.92
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
CID 162338663
[2-[[4-(azetidin-1-ylmethyl)benzoyl]amino]phenyl]carbamic acid
CID 135156525
4-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 44530001
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
N-benzyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzamide
CID 83288344
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
CID 44528282
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide (CID 59108382) is N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide?
The InChIKey is JRZATPGXOGGPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-24-11-13-26(14-12-24)32(39)34-29-9-5-10-30(38)31(29)35-33(40)27-15-17-28(18-16-27)37-20-6-19-36(21-22-37)23-25-7-3-2-4-8-25/h2-5,7-18,38H,6,19-23H2,1H3,(H,34,39)(H,35,40).
What are the key properties of N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide?
N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide has a molecular weight of 534.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 59108382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).