methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate

C20H22N2O4 — CID 60577677

IUPACmethyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate
SMILESC=CCOc1cccc(NC(=O)NC(CC(=O)OC)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-3-12-26-17-11-7-10-16(13-17)21-20(24)22-18(14-19(23)25-2)15-8-5-4-6-9-15/h3-11,13,18H,1,12,14H2,2H3,(H2,21,22,24)
InChIKeyUCDLFJDYDWQCAY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.68
Rot. Bonds8

About methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate

methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate (PubChem CID 60577677) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate
PubChem CID60577677
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate
SMILESC=CCOc1cccc(NC(=O)NC(CC(=O)OC)c2ccccc2)c1
InChIInChI=1S/C20H22N2O4/c1-3-12-26-17-11-7-10-16(13-17)21-20(24)22-18(14-19(23)25-2)15-8-5-4-6-9-15/h3-11,13,18H,1,12,14H2,2H3,(H2,21,22,24)
InChIKeyUCDLFJDYDWQCAY-UHFFFAOYSA-N
XLogP3.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890
1-(1-hydroxy-2-methylpropan-2-yl)-3-(3-prop-2-enoxyphenyl)urea
CID 111976896
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100661315
methyl 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]-3-phenylpropanoate
CID 47051070
methyl 2-[3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]phenoxy]acetate
CID 46425036
4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
CID 122077767
1-[(1S)-1-phenylethyl]-3-[3-[[2,4,6-triethyl-3,5-bis[[3-[[(1S)-1-phenylethyl]carbamoylamino]phenoxy]methyl]phenyl]methoxy]phenyl]urea
CID 102490935
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate (CID 60577677) is methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate is C=CCOc1cccc(NC(=O)NC(CC(=O)OC)c2ccccc2)c1.
What is the InChIKey of methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate?
The InChIKey is UCDLFJDYDWQCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-12-26-17-11-7-10-16(13-17)21-20(24)22-18(14-19(23)25-2)15-8-5-4-6-9-15/h3-11,13,18H,1,12,14H2,2H3,(H2,21,22,24).
What are the key properties of methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate?
methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate has a molecular weight of 354.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-3-[(3-prop-2-enoxyphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 60577677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).