3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide

C18H24N2O3 — CID 10358401

IUPAC3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide
SMILESC=C(C(=O)NCCCCNC(=O)/C=C/c1ccccc1)C(C)O
InChIInChI=1S/C18H24N2O3/c1-14(15(2)21)18(23)20-13-7-6-12-19-17(22)11-10-16-8-4-3-5-9-16/h3-5,8-11,15,21H,1,6-7,12-13H2,2H3,(H,19,22)(H,20,23)/b11-10+
InChIKeyXTSHQMYKABNJBI-ZHACJKMWSA-N
MW316.40 g/mol
LogP1.65
Rot. Bonds9

About 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide

3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide (PubChem CID 10358401) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide.

Molecular Properties

Compound Name3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide
PubChem CID10358401
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide
SMILESC=C(C(=O)NCCCCNC(=O)/C=C/c1ccccc1)C(C)O
InChIInChI=1S/C18H24N2O3/c1-14(15(2)21)18(23)20-13-7-6-12-19-17(22)11-10-16-8-4-3-5-9-16/h3-5,8-11,15,21H,1,6-7,12-13H2,2H3,(H,19,22)(H,20,23)/b11-10+
InChIKeyXTSHQMYKABNJBI-ZHACJKMWSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
CID 163193968
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
N-[3-(2-methylbut-3-en-2-ylamino)propyl]-3-phenylprop-2-enamide
CID 87903078
(2S)-2-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 107833894
N-[3-[[dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]silyl]oxy-dimethylsilyl]propyl]-3-phenylprop-2-enamide
CID 76676980
(E)-3-phenyl-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]prop-2-enamide
CID 155475641
(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 74223433

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide?
The IUPAC name of 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide (CID 10358401) is 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide.
What is the SMILES notation for 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide?
The canonical SMILES for 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide is C=C(C(=O)NCCCCNC(=O)/C=C/c1ccccc1)C(C)O.
What is the InChIKey of 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide?
The InChIKey is XTSHQMYKABNJBI-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-14(15(2)21)18(23)20-13-7-6-12-19-17(22)11-10-16-8-4-3-5-9-16/h3-5,8-11,15,21H,1,6-7,12-13H2,2H3,(H,19,22)(H,20,23)/b11-10+.
What are the key properties of 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide?
3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide has a molecular weight of 316.40 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide is sourced from PubChem (CID 10358401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).