(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide

C14H18ClNO — CID 97304937

IUPAC(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
SMILESCC[C@H](C)NC(=O)/C=C\c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-4-11(3)16-14(17)8-7-12-6-5-10(2)13(15)9-12/h5-9,11H,4H2,1-3H3,(H,16,17)/b8-7-/t11-/m0/s1
InChIKeyANKMMGWNBUGITK-TVRMLOFPSA-N
MW251.76 g/mol
LogP3.58
Rot. Bonds4

About (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide

(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide (PubChem CID 97304937) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
PubChem CID97304937
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
SMILESCC[C@H](C)NC(=O)/C=C\c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-4-11(3)16-14(17)8-7-12-6-5-10(2)13(15)9-12/h5-9,11H,4H2,1-3H3,(H,16,17)/b8-7-/t11-/m0/s1
InChIKeyANKMMGWNBUGITK-TVRMLOFPSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
CID 82044068
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
(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
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide (CID 97304937) is (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide is CC[C@H](C)NC(=O)/C=C\c1ccc(C)c(Cl)c1.
What is the InChIKey of (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide?
The InChIKey is ANKMMGWNBUGITK-TVRMLOFPSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-4-11(3)16-14(17)8-7-12-6-5-10(2)13(15)9-12/h5-9,11H,4H2,1-3H3,(H,16,17)/b8-7-/t11-/m0/s1.
What are the key properties of (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide?
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide has a molecular weight of 251.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 97304937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).