methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride

C20H26ClN3O2 — CID 118250742

IUPACmethyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(-c2nc3c([nH]2)CCNCC3)c(C2CCC2)cc1C.Cl
InChIInChI=1S/C20H25N3O2.ClH/c1-12-10-15(13-4-3-5-13)16(11-14(12)20(24)25-2)19-22-17-6-8-21-9-7-18(17)23-19;/h10-11,13,21H,3-9H2,1-2H3,(H,22,23);1H
InChIKeyQKGMZYDIKDRGND-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.55
Rot. Bonds3

About methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride

methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride (PubChem CID 118250742) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride
PubChem CID118250742
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Namemethyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(-c2nc3c([nH]2)CCNCC3)c(C2CCC2)cc1C.Cl
InChIInChI=1S/C20H25N3O2.ClH/c1-12-10-15(13-4-3-5-13)16(11-14(12)20(24)25-2)19-22-17-6-8-21-9-7-18(17)23-19;/h10-11,13,21H,3-9H2,1-2H3,(H,22,23);1H
InChIKeyQKGMZYDIKDRGND-UHFFFAOYSA-N
XLogP3.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride 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

2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate
CID 129101812
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
CID 67182748
sodium;4-cyclobutyl-5-iodo-2-methylbenzoic acid;methyl 4-cyclobutyl-5-iodo-2-methylbenzoate;hydroxide
CID 162087241
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294
methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
CID 126514851
methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
CID 178075954
4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
CID 158147651
azido(trimethyl)silane;methane;methyl 4-cyclobutyl-5-ethynyl-2-methylbenzoate;methyl 4-cyclobutyl-2-methyl-5-(2H-triazol-4-yl)benzoate
CID 159700371
methyl 5-chloro-2-piperidin-4-ylbenzoate
CID 59662176
methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
CID 126514802
methyl 4-cyclopropyl-5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-2-methylbenzoate
CID 123333353
4-[1-[4-cyclobutyl-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90030228

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride?
The IUPAC name of methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride (CID 118250742) is methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride is COC(=O)c1cc(-c2nc3c([nH]2)CCNCC3)c(C2CCC2)cc1C.Cl.
What is the InChIKey of methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride?
The InChIKey is QKGMZYDIKDRGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.ClH/c1-12-10-15(13-4-3-5-13)16(11-14(12)20(24)25-2)19-22-17-6-8-21-9-7-18(17)23-19;/h10-11,13,21H,3-9H2,1-2H3,(H,22,23);1H.
What are the key properties of methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride?
methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 118250742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).