N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide

C19H20ClNO2 — CID 142433214

IUPACN-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1cccc(OCCCCCl)c1
InChIInChI=1S/C19H20ClNO2/c20-13-4-5-14-23-18-10-6-9-17(15-18)21-19(22)12-11-16-7-2-1-3-8-16/h1-3,6-12,15H,4-5,13-14H2,(H,21,22)
InChIKeyDNMZYGDDRBNXQY-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.74
Rot. Bonds8

About N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide

N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide (PubChem CID 142433214) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
PubChem CID142433214
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC NameN-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1cccc(OCCCCCl)c1
InChIInChI=1S/C19H20ClNO2/c20-13-4-5-14-23-18-10-6-9-17(15-18)21-19(22)12-11-16-7-2-1-3-8-16/h1-3,6-12,15H,4-5,13-14H2,(H,21,22)
InChIKeyDNMZYGDDRBNXQY-UHFFFAOYSA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide
CID 135337273
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
(E)-3-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 17195517
(E)-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3-phenylprop-2-enamide
CID 52700184
3-(4-hydroxyphenyl)-N-(3-octadecoxyphenyl)prop-2-enamide
CID 54182223
(E)-N-[3-(2-methylprop-2-enoxy)phenyl]-3-phenylprop-2-enamide
CID 17122405
(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17142289
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 19628831
N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide (CID 142433214) is N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1cccc(OCCCCCl)c1.
What is the InChIKey of N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide?
The InChIKey is DNMZYGDDRBNXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c20-13-4-5-14-23-18-10-6-9-17(15-18)21-19(22)12-11-16-7-2-1-3-8-16/h1-3,6-12,15H,4-5,13-14H2,(H,21,22).
What are the key properties of N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide?
N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide has a molecular weight of 329.83 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorobutoxy)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 142433214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).