methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate

C22H25NO4 — CID 118772454

IUPACmethyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1-c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H25NO4/c1-26-18-11-12-19(20(15-18)22(25)27-2)16-7-9-17(10-8-16)21(24)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyNIYIBIQOOLIIGH-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.16
Rot. Bonds4

About methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate

methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate (PubChem CID 118772454) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate
PubChem CID118772454
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1-c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H25NO4/c1-26-18-11-12-19(20(15-18)22(25)27-2)16-7-9-17(10-8-16)21(24)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3
InChIKeyNIYIBIQOOLIIGH-UHFFFAOYSA-N
XLogP4.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[3-(4-methoxyphenoxy)-4-(4-methoxyphenyl)phenyl]-piperidin-1-ylmethanone
CID 23264012
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
5-methoxy-2-(piperidine-1-carbonyl)benzamide
CID 68835817
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 17300942
2-[4-(azocane-1-carbonyl)phenoxy]-N-(3-methoxyphenyl)acetamide
CID 51145616
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate?
The IUPAC name of methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate (CID 118772454) is methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1-c1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate?
The InChIKey is NIYIBIQOOLIIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-18-11-12-19(20(15-18)22(25)27-2)16-7-9-17(10-8-16)21(24)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14H2,1-2H3.
What are the key properties of methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate?
methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate has a molecular weight of 367.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate is sourced from PubChem (CID 118772454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).