[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate

C35H36N4O6 — CID 56850259

IUPAC[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OC)cc3)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C35H36N4O6/c1-38-19-4-20-39(22-21-38)27-11-5-24(6-12-27)34(41)37-32-23-30(45-35(42)26-9-15-29(44-3)16-10-26)17-18-31(32)36-33(40)25-7-13-28(43-2)14-8-25/h5-18,23H,4,19-22H2,1-3H3,(H,36,40)(H,37,41)
InChIKeySZQPOKKCRASQBR-UHFFFAOYSA-N
MW608.70 g/mol
LogP5.57
Rot. Bonds9

About [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate

[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate (PubChem CID 56850259) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
PubChem CID56850259
Molecular FormulaC35H36N4O6
Molecular Weight608.70 g/mol
Exact Mass608.26
IUPAC Name[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OC)cc3)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C35H36N4O6/c1-38-19-4-20-39(22-21-38)27-11-5-24(6-12-27)34(41)37-32-23-30(45-35(42)26-9-15-29(44-3)16-10-26)17-18-31(32)36-33(40)25-7-13-28(43-2)14-8-25/h5-18,23H,4,19-22H2,1-3H3,(H,36,40)(H,37,41)
InChIKeySZQPOKKCRASQBR-UHFFFAOYSA-N
XLogP5.57
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate with MolForge

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Related Compounds

N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
methyl 3-[(4-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6456963
N-(6-methoxyisoquinolin-8-yl)-4-(4-methylpiperazin-1-yl)benzamide
CID 171512836
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 69442778
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 110361913
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide
CID 59108378
4-methoxy-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)benzamide
CID 110400402
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
CID 157128108
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate (CID 56850259) is [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OC)cc3)cc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.
What is the InChIKey of [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate?
The InChIKey is SZQPOKKCRASQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-38-19-4-20-39(22-21-38)27-11-5-24(6-12-27)34(41)37-32-23-30(45-35(42)26-9-15-29(44-3)16-10-26)17-18-31(32)36-33(40)25-7-13-28(43-2)14-8-25/h5-18,23H,4,19-22H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate?
[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate has a molecular weight of 608.70 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 56850259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).