2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide

C19H29N3O — CID 91919809

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide
SMILESCCNC(=O)N1CCCCCC1CN1CCc2ccccc2C1
InChIInChI=1S/C19H29N3O/c1-2-20-19(23)22-12-7-3-4-10-18(22)15-21-13-11-16-8-5-6-9-17(16)14-21/h5-6,8-9,18H,2-4,7,10-15H2,1H3,(H,20,23)
InChIKeyTVPUDEYZARNCNA-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.02
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide (PubChem CID 91919809) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide
PubChem CID91919809
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide
SMILESCCNC(=O)N1CCCCCC1CN1CCc2ccccc2C1
InChIInChI=1S/C19H29N3O/c1-2-20-19(23)22-12-7-3-4-10-18(22)15-21-13-11-16-8-5-6-9-17(16)14-21/h5-6,8-9,18H,2-4,7,10-15H2,1H3,(H,20,23)
InChIKeyTVPUDEYZARNCNA-UHFFFAOYSA-N
XLogP3.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
CID 110196370
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylphenyl)azepane-1-carboxamide
CID 91919808
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone
CID 91909231
N-ethyl-2-(morpholin-4-ylmethyl)azepane-1-carboxamide
CID 110196376
N-[(1S)-1-cyclohexyl-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11669363
(2R)-N-ethyl-2-(methanesulfonamidomethyl)piperidine-1-carboxamide
CID 95160650
methyl 2-[1-(ethylcarbamoyl)piperidin-2-yl]acetate
CID 61010980
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
N-ethyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxamide
CID 22164263
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
N-[2-[(2-fluorobenzoyl)amino]ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 136523994

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide (CID 91919809) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide is CCNC(=O)N1CCCCCC1CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide?
The InChIKey is TVPUDEYZARNCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-20-19(23)22-12-7-3-4-10-18(22)15-21-13-11-16-8-5-6-9-17(16)14-21/h5-6,8-9,18H,2-4,7,10-15H2,1H3,(H,20,23).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethylazepane-1-carboxamide is sourced from PubChem (CID 91919809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).