(E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide

C16H21Cl2NO — CID 13101248

IUPAC(E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide
SMILESCCC(C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/C(C)Cl
InChIInChI=1S/C16H21Cl2NO/c1-4-13(3)19(16(20)10-5-12(2)17)11-14-6-8-15(18)9-7-14/h5-10,12-13H,4,11H2,1-3H3/b10-5+
InChIKeyLMFCAZATYPYNRB-BJMVGYQFSA-N
MW314.26 g/mol
LogP4.65
Rot. Bonds6

About (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide

(E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide (PubChem CID 13101248) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide
PubChem CID13101248
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide
SMILESCCC(C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/C(C)Cl
InChIInChI=1S/C16H21Cl2NO/c1-4-13(3)19(16(20)10-5-12(2)17)11-14-6-8-15(18)9-7-14/h5-10,12-13H,4,11H2,1-3H3/b10-5+
InChIKeyLMFCAZATYPYNRB-BJMVGYQFSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-butan-2-yl-N-[(4-chlorophenyl)methyl]propanamide
CID 112501851
4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide
CID 70540411
N-[(4-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpropanamide
CID 143072350
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-methylpropyl)butanamide
CID 132700111
benzyl(butan-2-yl)carbamic acid
CID 18954164
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100703797
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132666533
1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
CID 13018270
(E)-N,N-di(butan-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6272400
N-butan-2-yl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 132709223
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]propanamide
CID 100566814
2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132708841

Frequently Asked Questions

What is the IUPAC name of (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
The IUPAC name of (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide (CID 13101248) is (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide.
What is the SMILES notation for (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
The canonical SMILES for (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide is CCC(C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/C(C)Cl.
What is the InChIKey of (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
The InChIKey is LMFCAZATYPYNRB-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-4-13(3)19(16(20)10-5-12(2)17)11-14-6-8-15(18)9-7-14/h5-10,12-13H,4,11H2,1-3H3/b10-5+.
What are the key properties of (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
(E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide has a molecular weight of 314.26 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide is sourced from PubChem (CID 13101248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).