methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate

C22H24N2O4 — CID 109049175

IUPACmethyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H24N2O4/c1-28-22(27)18-7-6-8-19(15-18)23-20(25)16-9-11-17(12-10-16)21(26)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14H2,1H3,(H,23,25)
InChIKeySZMCWIRMIQKEJN-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.74
Rot. Bonds4

About methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate

methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate (PubChem CID 109049175) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
PubChem CID109049175
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C22H24N2O4/c1-28-22(27)18-7-6-8-19(15-18)23-20(25)16-9-11-17(12-10-16)21(26)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14H2,1H3,(H,23,25)
InChIKeySZMCWIRMIQKEJN-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788
N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide
CID 26159299
N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
CID 26159451
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
2-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate (CID 109049175) is methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate?
The InChIKey is SZMCWIRMIQKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-22(27)18-7-6-8-19(15-18)23-20(25)16-9-11-17(12-10-16)21(26)24-13-4-2-3-5-14-24/h6-12,15H,2-5,13-14H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate?
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate is sourced from PubChem (CID 109049175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).