[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid

C19H19N3O4 — CID 138682756

IUPAC[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(NC(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O4/c1-2-17(23)20-14-9-6-13(7-10-14)8-11-18(24)21-15-4-3-5-16(12-15)22-19(25)26/h2-7,9-10,12,22H,1,8,11H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyCHWDZWRPDFQPGM-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.47
Rot. Bonds7

About [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid

[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid (PubChem CID 138682756) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
PubChem CID138682756
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(NC(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O4/c1-2-17(23)20-14-9-6-13(7-10-14)8-11-18(24)21-15-4-3-5-16(12-15)22-19(25)26/h2-7,9-10,12,22H,1,8,11H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyCHWDZWRPDFQPGM-UHFFFAOYSA-N
XLogP3.47
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
CID 166422128
N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422007
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421162
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-[3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837505
ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
CID 17222811
N-[3-[[2-(4-methylanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814254
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid?
The IUPAC name of [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid (CID 138682756) is [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid.
What is the SMILES notation for [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid?
The canonical SMILES for [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid is C=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(NC(=O)O)c2)cc1.
What is the InChIKey of [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid?
The InChIKey is CHWDZWRPDFQPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-17(23)20-14-9-6-13(7-10-14)8-11-18(24)21-15-4-3-5-16(12-15)22-19(25)26/h2-7,9-10,12,22H,1,8,11H2,(H,20,23)(H,21,24)(H,25,26).
What are the key properties of [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid?
[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid has a molecular weight of 353.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid is sourced from PubChem (CID 138682756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).