methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate

C20H26N2O4 — CID 108797803

IUPACmethyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C20H26N2O4/c1-26-20(25)16-7-3-2-5-15(16)12-21-19(24)14-9-10-17-13(11-14)6-4-8-18(23)22-17/h9-11,15-16H,2-8,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyAZRDBCYPMVLRKM-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.67
Rot. Bonds4

About methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108797803) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID108797803
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C20H26N2O4/c1-26-20(25)16-7-3-2-5-15(16)12-21-19(24)14-9-10-17-13(11-14)6-4-8-18(23)22-17/h9-11,15-16H,2-8,12H2,1H3,(H,21,24)(H,22,23)
InChIKeyAZRDBCYPMVLRKM-UHFFFAOYSA-N
XLogP2.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-cyclopentyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39896851
N-(3-hydroxypropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797707
N-[2-(4-methoxyphenoxy)ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784577
N-octyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784488
methyl 2-[[(3,5-dimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylate
CID 108767495
N-[(1-benzylazepan-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 166214974
N-[2-(2-hydroxyethoxy)ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784511
2-oxo-N-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide;hydrochloride
CID 119511328
N-[3-(dimethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784514
2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18108766
N-[(4-benzylcyclohexyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 58923659
methyl 2-[[(6-oxo-1H-pyridazine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 108745197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate (CID 108797803) is methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is AZRDBCYPMVLRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-26-20(25)16-7-3-2-5-15(16)12-21-19(24)14-9-10-17-13(11-14)6-4-8-18(23)22-17/h9-11,15-16H,2-8,12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108797803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).