1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C20H26N4O2 — CID 155543486

IUPAC1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCNCC(O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H26N4O2/c1-21-12-17(25)14-24-11-10-18-15(13-24)6-5-9-19(18)23-20(26)22-16-7-3-2-4-8-16/h2-9,17,21,25H,10-14H2,1H3,(H2,22,23,26)
InChIKeySSLBNNKDUYZZCG-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.27
Rot. Bonds6

About 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 155543486) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID155543486
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCNCC(O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C20H26N4O2/c1-21-12-17(25)14-24-11-10-18-15(13-24)6-5-9-19(18)23-20(26)22-16-7-3-2-4-8-16/h2-9,17,21,25H,10-14H2,1H3,(H2,22,23,26)
InChIKeySSLBNNKDUYZZCG-UHFFFAOYSA-N
XLogP2.27
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
1-(2-Hydroxycyclohexyl)-3-(naphthalen-1-yl)urea
CID 3700152
1-Naphthalen-1-yl-3-(1-propylpiperidin-4-yl)urea
CID 6469170
N-(2,5-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 23762247
N-(2,3-dimethylphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818457
N-(3,4-dimethylphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818459
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-1-naphthylurea
CID 3237299
1-ethyl-1H-perimidin-2(3H)-one
CID 830669
N-(2,3-dimethylphenyl)-N'-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 2209318
N-(naphthalen-1-yl)morpholine-4-carboxamide
CID 575109
N'-(1-Hydroxybutan-2-yl)-N-naphthalen-1-ylcarbamimidic acid
CID 293444

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 155543486) is 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is CNCC(O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is SSLBNNKDUYZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-21-12-17(25)14-24-11-10-18-15(13-24)6-5-9-19(18)23-20(26)22-16-7-3-2-4-8-16/h2-9,17,21,25H,10-14H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 354.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 155543486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).