methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate

C21H26N2O3 — CID 42698000

IUPACmethyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2O3/c1-16(2)18-9-11-19(12-10-18)22-21(25)23(14-13-20(24)26-3)15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,22,25)
InChIKeyQZWCEUVKQQDBBT-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.41
Rot. Bonds7

About methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate

methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate (PubChem CID 42698000) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
PubChem CID42698000
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2O3/c1-16(2)18-9-11-19(12-10-18)22-21(25)23(14-13-20(24)26-3)15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,22,25)
InChIKeyQZWCEUVKQQDBBT-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
CID 60582881
ethyl 3-[benzyl(naphthalen-2-ylcarbamoyl)amino]propanoate
CID 3845374
1-(2-morpholin-4-ylethyl)-1-[(4-phenylmethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42698254
3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanoate
CID 6930575
1-benzyl-3-phenyl-1-propylurea
CID 78786424
methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
CID 42697996
1-benzyl-1-[(9-ethylcarbazol-3-yl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 3905889
methyl 3-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
CID 42697074
methyl 3-[benzyl-[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
CID 55512905
methyl 3-[ethyl-(4-propan-2-ylbenzoyl)amino]propanoate
CID 61008740
methyl 3-[benzyl(cyclohexylcarbamoyl)amino]propanoate
CID 42697991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate (CID 42698000) is methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate?
The InChIKey is QZWCEUVKQQDBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16(2)18-9-11-19(12-10-18)22-21(25)23(14-13-20(24)26-3)15-17-7-5-4-6-8-17/h4-12,16H,13-15H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate?
methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate has a molecular weight of 354.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 42698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).