1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride

C22H29ClN4O — CID 119931550

IUPAC1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1)Nc1cccc2c1CCN(CC1CCNCC1)C2
InChIInChI=1S/C22H28N4O.ClH/c27-22(24-19-6-2-1-3-7-19)25-21-8-4-5-18-16-26(14-11-20(18)21)15-17-9-12-23-13-10-17;/h1-8,17,23H,9-16H2,(H2,24,25,27);1H
InChIKeyOKJJMERGYQXOQZ-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.11
Rot. Bonds4

About 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride

1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride (PubChem CID 119931550) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
PubChem CID119931550
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1)Nc1cccc2c1CCN(CC1CCNCC1)C2
InChIInChI=1S/C22H28N4O.ClH/c27-22(24-19-6-2-1-3-7-19)25-21-8-4-5-18-16-26(14-11-20(18)21)15-17-9-12-23-13-10-17;/h1-8,17,23H,9-16H2,(H2,24,25,27);1H
InChIKeyOKJJMERGYQXOQZ-UHFFFAOYSA-N
XLogP4.11
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride with MolForge

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Related Compounds

1-Benzyl-3-(1-naphthyl)urea
CID 668231
Urea, N,N''-1,5-naphthalenediylbis[N',N'-dimethyl-
CID 99645
1-methyl-1H-perimidin-2(3H)-one
CID 715306
1-Cyclohexyl-3-naphthalen-1-ylurea
CID 830951
1-(1-Naphthyl)-3-propylurea
CID 5129202
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-naphthalen-1-ylurea
CID 24768230
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
1,3-diethyl-1H-perimidin-2(3H)-one
CID 802300
N-(1-Naphthyl)-4-phenyl-1-piperazinecarboxamide
CID 258849
4-Benzyl-N-(1-naphthyl)-1-piperazinecarboxamide
CID 796895

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride?
The IUPAC name of 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride (CID 119931550) is 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride.
What is the SMILES notation for 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride?
The canonical SMILES for 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride is Cl.O=C(Nc1ccccc1)Nc1cccc2c1CCN(CC1CCNCC1)C2.
What is the InChIKey of 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride?
The InChIKey is OKJJMERGYQXOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.ClH/c27-22(24-19-6-2-1-3-7-19)25-21-8-4-5-18-16-26(14-11-20(18)21)15-17-9-12-23-13-10-17;/h1-8,17,23H,9-16H2,(H2,24,25,27);1H.
What are the key properties of 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride?
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride is sourced from PubChem (CID 119931550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).