1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride

C22H29ClN4O2 — CID 119780223

IUPAC1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCNCCCC(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(C)cc2)C1.Cl
InChIInChI=1S/C22H28N4O2.ClH/c1-16-8-10-18(11-9-16)24-22(28)25-20-6-3-5-17-15-26(14-12-19(17)20)21(27)7-4-13-23-2;/h3,5-6,8-11,23H,4,7,12-15H2,1-2H3,(H2,24,25,28);1H
InChIKeyWPUHOTNAFGLTAW-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride

1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride (PubChem CID 119780223) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
PubChem CID119780223
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCNCCCC(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(C)cc2)C1.Cl
InChIInChI=1S/C22H28N4O2.ClH/c1-16-8-10-18(11-9-16)24-22(28)25-20-6-3-5-17-15-26(14-12-19(17)20)21(27)7-4-13-23-2;/h3,5-6,8-11,23H,4,7,12-15H2,1-2H3,(H2,24,25,28);1H
InChIKeyWPUHOTNAFGLTAW-UHFFFAOYSA-N
XLogP3.95
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321663
1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86936082
1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86950826
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 47831252
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea
CID 43808490
N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 86903712

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride (CID 119780223) is 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride is CNCCCC(=O)N1CCc2c(cccc2NC(=O)Nc2ccc(C)cc2)C1.Cl.
What is the InChIKey of 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The InChIKey is WPUHOTNAFGLTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.ClH/c1-16-8-10-18(11-9-16)24-22(28)25-20-6-3-5-17-15-26(14-12-19(17)20)21(27)7-4-13-23-2;/h3,5-6,8-11,23H,4,7,12-15H2,1-2H3,(H2,24,25,28);1H.
What are the key properties of 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 119780223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).