1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea

C22H29N3O — CID 135214421

IUPAC1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
SMILESCN1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)Cc1ccccc1
InChIInChI=1S/C22H29N3O/c1-22(2,14-17-9-5-4-6-10-17)24-21(26)23-15-20-13-18-11-7-8-12-19(18)16-25(20)3/h4-12,20H,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyNRXGGESRGMHLCX-FQEVSTJZSA-N
MW351.49 g/mol
LogP3.36
Rot. Bonds5

About 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea

1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea (PubChem CID 135214421) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
PubChem CID135214421
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
SMILESCN1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)Cc1ccccc1
InChIInChI=1S/C22H29N3O/c1-22(2,14-17-9-5-4-6-10-17)24-21(26)23-15-20-13-18-11-7-8-12-19(18)16-25(20)3/h4-12,20H,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyNRXGGESRGMHLCX-FQEVSTJZSA-N
XLogP3.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea?
The IUPAC name of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea (CID 135214421) is 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea?
The canonical SMILES for 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea is CN1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)Cc1ccccc1.
What is the InChIKey of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea?
The InChIKey is NRXGGESRGMHLCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O/c1-22(2,14-17-9-5-4-6-10-17)24-21(26)23-15-20-13-18-11-7-8-12-19(18)16-25(20)3/h4-12,20H,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1.
What are the key properties of 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea?
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea has a molecular weight of 351.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea is sourced from PubChem (CID 135214421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).