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

C20H25ClN4O2 — CID 119321649

IUPAC1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)[C@H](C)N)C3)cc1.Cl
InChIInChI=1S/C20H24N4O2.ClH/c1-13-6-8-16(9-7-13)22-20(26)23-18-5-3-4-15-12-24(11-10-17(15)18)19(25)14(2)21;/h3-9,14H,10-12,21H2,1-2H3,(H2,22,23,26);1H/t14-;/m0./s1
InChIKeyPHAKOVCZSDAKHN-UQKRIMTDSA-N
MW388.90 g/mol
LogP3.29
Rot. Bonds3

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

1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride (PubChem CID 119321649) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
PubChem CID119321649
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)[C@H](C)N)C3)cc1.Cl
InChIInChI=1S/C20H24N4O2.ClH/c1-13-6-8-16(9-7-13)22-20(26)23-18-5-3-4-15-12-24(11-10-17(15)18)19(25)14(2)21;/h3-9,14H,10-12,21H2,1-2H3,(H2,22,23,26);1H/t14-;/m0./s1
InChIKeyPHAKOVCZSDAKHN-UQKRIMTDSA-N
XLogP3.29
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride with MolForge

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Related Compounds

1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321663
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(2-fluorophenyl)urea
CID 119321626
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
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-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86936082
1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea
CID 43808490
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 86903712
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 133457931
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride (CID 119321649) is 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride is Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)[C@H](C)N)C3)cc1.Cl.
What is the InChIKey of 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
The InChIKey is PHAKOVCZSDAKHN-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H24N4O2.ClH/c1-13-6-8-16(9-7-13)22-20(26)23-18-5-3-4-15-12-24(11-10-17(15)18)19(25)14(2)21;/h3-9,14H,10-12,21H2,1-2H3,(H2,22,23,26);1H/t14-;/m0./s1.
What are the key properties of 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride?
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 119321649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).