N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide

C22H28N4O2 — CID 75463073

IUPACN-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C22H28N4O2/c1-16(2)25(3)21(27)15-26-13-12-19-17(14-26)8-7-11-20(19)24-22(28)23-18-9-5-4-6-10-18/h4-11,16H,12-15H2,1-3H3,(H2,23,24,28)
InChIKeyJXROXPQEMXWPIW-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.56
Rot. Bonds5

About N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide

N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide (PubChem CID 75463073) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
PubChem CID75463073
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIInChI=1S/C22H28N4O2/c1-16(2)25(3)21(27)15-26-13-12-19-17(14-26)8-7-11-20(19)24-22(28)23-18-9-5-4-6-10-18/h4-11,16H,12-15H2,1-3H3,(H2,23,24,28)
InChIKeyJXROXPQEMXWPIW-UHFFFAOYSA-N
XLogP3.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
N-[1-(furan-2-yl)ethyl]-2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 86903712
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 75463072
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 97315772
1-(4-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 47831252
1-[2-(2-acetyl-5-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133457938
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide (CID 75463073) is N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide is CC(C)N(C)C(=O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1.
What is the InChIKey of N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is JXROXPQEMXWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16(2)25(3)21(27)15-26-13-12-19-17(14-26)8-7-11-20(19)24-22(28)23-18-9-5-4-6-10-18/h4-11,16H,12-15H2,1-3H3,(H2,23,24,28).
What are the key properties of N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide?
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 380.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 75463073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).