N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H24ClN3O2 — CID 131902391

IUPACN-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN1Cc2ccccc2CC1C(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3O2/c1-2-25-14-16-8-4-3-7-15(16)13-19(25)21(27)24-12-11-23-20(26)17-9-5-6-10-18(17)22/h3-10,19H,2,11-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyBJVBBULSPFKSBU-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.63
Rot. Bonds6

About N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 131902391) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID131902391
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC NameN-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCN1Cc2ccccc2CC1C(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H24ClN3O2/c1-2-25-14-16-8-4-3-7-15(16)13-19(25)21(27)24-12-11-23-20(26)17-9-5-6-10-18(17)22/h3-10,19H,2,11-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyBJVBBULSPFKSBU-UHFFFAOYSA-N
XLogP2.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3R)-2-ethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136756274
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(3S)-2-ethyl-N-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95137435
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
2-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131910708
2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
(3R)-2-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124750580
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 15982873
2-ethyl-N-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50973049
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 166429619

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 131902391) is N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN1Cc2ccccc2CC1C(=O)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BJVBBULSPFKSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-25-14-16-8-4-3-7-15(16)13-19(25)21(27)24-12-11-23-20(26)17-9-5-6-10-18(17)22/h3-10,19H,2,11-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 131902391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).