N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

C22H26N2O3 — CID 53147599

IUPACN-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(OCC)cc1
InChIInChI=1S/C22H26N2O3/c1-3-13-24-20(25)14-17-7-5-6-8-19(17)21(24)22(26)23-15-16-9-11-18(12-10-16)27-4-2/h5-12,21H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyPONYKKRSYQLQKR-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.24
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide

N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147599) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147599
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(OCC)cc1
InChIInChI=1S/C22H26N2O3/c1-3-13-24-20(25)14-17-7-5-6-8-19(17)21(24)22(26)23-15-16-9-11-18(12-10-16)27-4-2/h5-12,21H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyPONYKKRSYQLQKR-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096290
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096122
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417
(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096232
(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (CID 53147599) is N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is CCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(OCC)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is PONYKKRSYQLQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-13-24-20(25)14-17-7-5-6-8-19(17)21(24)22(26)23-15-16-9-11-18(12-10-16)27-4-2/h5-12,21H,3-4,13-15H2,1-2H3,(H,23,26).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide?
N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).