2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide

C18H17N3O3 — CID 76867493

IUPAC2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide
SMILESNC(=O)C(NC(=O)C=Cc1cccc(-c2ccccc2)c1)C(N)=O
InChIInChI=1S/C18H17N3O3/c19-17(23)16(18(20)24)21-15(22)10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-11,16H,(H2,19,23)(H2,20,24)(H,21,22)
InChIKeyUIPBFKBQKWMHSF-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.82
Rot. Bonds6

About 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide

2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide (PubChem CID 76867493) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide.

Molecular Properties

Compound Name2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide
PubChem CID76867493
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide
SMILESNC(=O)C(NC(=O)C=Cc1cccc(-c2ccccc2)c1)C(N)=O
InChIInChI=1S/C18H17N3O3/c19-17(23)16(18(20)24)21-15(22)10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-11,16H,(H2,19,23)(H2,20,24)(H,21,22)
InChIKeyUIPBFKBQKWMHSF-UHFFFAOYSA-N
XLogP0.82
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-cyclopenta-2,4-dien-1-yl-3-(3-phenylphenyl)prop-2-en-1-one
CID 101270243
N-[N-[3-(3-bromophenyl)prop-2-enoyl]-N'-(diaminomethylideneamino)carbamimidoyl]-3-(3-phenylphenyl)prop-2-enamide
CID 136610527
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
CID 166919857
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(E)-N-hydroxy-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enamide;(E)-3-[3-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 159561023
(E)-3-(3-methoxyphenyl)-N-[(1R)-1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 7948884
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
(4-carbamoylphenyl) 3-(3-phenylphenyl)prop-2-enoate
CID 71896123
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-2-methyl-3-(3-phenylphenyl)prop-2-enamide
CID 127034031
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide?
The IUPAC name of 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide (CID 76867493) is 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide.
What is the SMILES notation for 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide?
The canonical SMILES for 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide is NC(=O)C(NC(=O)C=Cc1cccc(-c2ccccc2)c1)C(N)=O.
What is the InChIKey of 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide?
The InChIKey is UIPBFKBQKWMHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-17(23)16(18(20)24)21-15(22)10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h1-11,16H,(H2,19,23)(H2,20,24)(H,21,22).
What are the key properties of 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide?
2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide has a molecular weight of 323.35 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide is sourced from PubChem (CID 76867493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).