N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide

C19H20ClNO — CID 4090425

IUPACN-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO/c1-2-3-4-15-7-12-18(13-8-15)21-19(22)14-9-16-5-10-17(20)11-6-16/h5-14H,2-4H2,1H3,(H,21,22)
InChIKeyBDRCPSMZWCUQJC-UHFFFAOYSA-N
MW313.83 g/mol
LogP5.33
Rot. Bonds6

About N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide

N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 4090425) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
PubChem CID4090425
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC NameN-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO/c1-2-3-4-15-7-12-18(13-8-15)21-19(22)14-9-16-5-10-17(20)11-6-16/h5-14H,2-4H2,1H3,(H,21,22)
InChIKeyBDRCPSMZWCUQJC-UHFFFAOYSA-N
XLogP5.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.83
LogP ≤ 55.33
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

(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
3-(4-chlorophenyl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3331699
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide (CID 4090425) is N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide is CCCCc1ccc(NC(=O)C=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is BDRCPSMZWCUQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO/c1-2-3-4-15-7-12-18(13-8-15)21-19(22)14-9-16-5-10-17(20)11-6-16/h5-14H,2-4H2,1H3,(H,21,22).
What are the key properties of N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide?
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 313.83 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4090425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).