N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H28N2O2 — CID 51362628

IUPACN-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCN(C)C(=O)C1Cc2ccccc2CN1Cc1ccc(O)cc1
InChIInChI=1S/C22H28N2O2/c1-3-4-13-23(2)22(26)21-14-18-7-5-6-8-19(18)16-24(21)15-17-9-11-20(25)12-10-17/h5-12,21,25H,3-4,13-16H2,1-2H3
InChIKeyYAKWRZGBROHRIN-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.58
Rot. Bonds6

About N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 51362628) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID51362628
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC NameN-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCN(C)C(=O)C1Cc2ccccc2CN1Cc1ccc(O)cc1
InChIInChI=1S/C22H28N2O2/c1-3-4-13-23(2)22(26)21-14-18-7-5-6-8-19(18)16-24(21)15-17-9-11-20(25)12-10-17/h5-12,21,25H,3-4,13-16H2,1-2H3
InChIKeyYAKWRZGBROHRIN-UHFFFAOYSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
2-[(4-hydroxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51361981
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362693
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77094995
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(2S)-N-butyl-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148251
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methyl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51362600

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 51362628) is N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCN(C)C(=O)C1Cc2ccccc2CN1Cc1ccc(O)cc1.
What is the InChIKey of N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YAKWRZGBROHRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-4-13-23(2)22(26)21-14-18-7-5-6-8-19(18)16-24(21)15-17-9-11-20(25)12-10-17/h5-12,21,25H,3-4,13-16H2,1-2H3.
What are the key properties of N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-hydroxyphenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51362628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).