methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate

C38H42N4O6 — CID 159214517

IUPACmethyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCN(C(C)=O)CC2)c2ccccc2)cc1.COC(=O)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4.C15H15NO2/c1-18(27)24-13-6-14-25(16-15-24)23(29)26(21-7-4-3-5-8-21)17-19-9-11-20(12-10-19)22(28)30-2;1-18-15(17)13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14/h3-5,7-12H,6,13-17H2,1-2H3;2-10,16H,11H2,1H3
InChIKeyKQWYWTGDMBBYPJ-UHFFFAOYSA-N
MW650.78 g/mol
LogP6.24
Rot. Bonds8

About methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate

methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate (PubChem CID 159214517) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
PubChem CID159214517
Molecular FormulaC38H42N4O6
Molecular Weight650.78 g/mol
Exact Mass650.31
IUPAC Namemethyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCN(C(C)=O)CC2)c2ccccc2)cc1.COC(=O)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4.C15H15NO2/c1-18(27)24-13-6-14-25(16-15-24)23(29)26(21-7-4-3-5-8-21)17-19-9-11-20(12-10-19)22(28)30-2;1-18-15(17)13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14/h3-5,7-12H,6,13-17H2,1-2H3;2-10,16H,11H2,1H3
InChIKeyKQWYWTGDMBBYPJ-UHFFFAOYSA-N
XLogP6.24
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate with MolForge

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-(anilinomethyl)benzoate;methyl 4-[[N-(cyclohexanecarbonyl)anilino]methyl]benzoate
CID 162080781
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 158212504
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate?
The IUPAC name of methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate (CID 159214517) is methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate.
What is the SMILES notation for methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate?
The canonical SMILES for methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCN(C(C)=O)CC2)c2ccccc2)cc1.COC(=O)c1ccc(CNc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate?
The InChIKey is KQWYWTGDMBBYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.C15H15NO2/c1-18(27)24-13-6-14-25(16-15-24)23(29)26(21-7-4-3-5-8-21)17-19-9-11-20(12-10-19)22(28)30-2;1-18-15(17)13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14/h3-5,7-12H,6,13-17H2,1-2H3;2-10,16H,11H2,1H3.
What are the key properties of methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate?
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate has a molecular weight of 650.78 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate is sourced from PubChem (CID 159214517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).