N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

C18H21ClN2O2 — CID 119318807

IUPACN-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccc(CO)c1)C1Cc2ccccc2CN1
InChIInChI=1S/C18H20N2O2.ClH/c21-12-14-5-3-4-13(8-14)10-20-18(22)17-9-15-6-1-2-7-16(15)11-19-17;/h1-8,17,19,21H,9-12H2,(H,20,22);1H
InChIKeyZZKBAJYKLZIFNM-UHFFFAOYSA-N
MW332.83 g/mol
LogP1.93
Rot. Bonds4

About N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride

N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (PubChem CID 119318807) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
PubChem CID119318807
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC NameN-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccc(CO)c1)C1Cc2ccccc2CN1
InChIInChI=1S/C18H20N2O2.ClH/c21-12-14-5-3-4-13(8-14)10-20-18(22)17-9-15-6-1-2-7-16(15)11-19-17;/h1-8,17,19,21H,9-12H2,(H,20,22);1H
InChIKeyZZKBAJYKLZIFNM-UHFFFAOYSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28970796
(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44663666
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
N-(furan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667925
methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate
CID 58622398
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270632
(3R)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106390750
(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106390769
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 75469236
(3R)-N-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28514089

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride (CID 119318807) is N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is Cl.O=C(NCc1cccc(CO)c1)C1Cc2ccccc2CN1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
The InChIKey is ZZKBAJYKLZIFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.ClH/c21-12-14-5-3-4-13(8-14)10-20-18(22)17-9-15-6-1-2-7-16(15)11-19-17;/h1-8,17,19,21H,9-12H2,(H,20,22);1H.
What are the key properties of N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride?
N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 119318807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).