(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

C13H15Cl2NO — CID 896104

IUPAC(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC[C@H](C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c1-3-9(2)16-13(17)7-5-10-4-6-11(14)12(15)8-10/h4-9H,3H2,1-2H3,(H,16,17)/b7-5+/t9-/m0/s1
InChIKeyWMHSFCNWWYFBSS-IWGCBNPKSA-N
MW272.18 g/mol
LogP3.92
Rot. Bonds4

About (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 896104) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID896104
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC Name(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC[C@H](C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c1-3-9(2)16-13(17)7-5-10-4-6-11(14)12(15)8-10/h4-9H,3H2,1-2H3,(H,16,17)/b7-5+/t9-/m0/s1
InChIKeyWMHSFCNWWYFBSS-IWGCBNPKSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
CID 82044068
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 896104) is (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is CC[C@H](C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is WMHSFCNWWYFBSS-IWGCBNPKSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-3-9(2)16-13(17)7-5-10-4-6-11(14)12(15)8-10/h4-9H,3H2,1-2H3,(H,16,17)/b7-5+/t9-/m0/s1.
What are the key properties of (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 272.18 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 896104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).