2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide

C26H25ClN2O3 — CID 162356692

IUPAC2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide
SMILESCc1ccc(Oc2cccc(C)c2C(=O)/C(=N/CCCc2ccc(Cl)cc2)C(N)=O)cc1
InChIInChI=1S/C26H25ClN2O3/c1-17-8-14-21(15-9-17)32-22-7-3-5-18(2)23(22)25(30)24(26(28)31)29-16-4-6-19-10-12-20(27)13-11-19/h3,5,7-15H,4,6,16H2,1-2H3,(H2,28,31)/b29-24-
InChIKeyXZXVGTKMEFNUKL-OLFWJLLRSA-N
MW448.95 g/mol
LogP5.49
Rot. Bonds9

About 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide

2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide (PubChem CID 162356692) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide
PubChem CID162356692
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide
SMILESCc1ccc(Oc2cccc(C)c2C(=O)/C(=N/CCCc2ccc(Cl)cc2)C(N)=O)cc1
InChIInChI=1S/C26H25ClN2O3/c1-17-8-14-21(15-9-17)32-22-7-3-5-18(2)23(22)25(30)24(26(28)31)29-16-4-6-19-10-12-20(27)13-11-19/h3,5,7-15H,4,6,16H2,1-2H3,(H2,28,31)/b29-24-
InChIKeyXZXVGTKMEFNUKL-OLFWJLLRSA-N
XLogP5.49
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
2-[3-(4-methylphenyl)propyl]guanidine
CID 95436878
2-[4-(2-methoxyphenoxy)phenyl]ethanamine
CID 20986924
2-[2-chloro-6-(4-methylphenoxy)phenyl]ethanamine
CID 63816618
[4-[5-[4-(4-chlorobenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 59755388
2-[4-(4-methylphenoxy)phenyl]ethanamine
CID 20985599
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979
methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
CID 46735303
2-(4-chlorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 7925670
2-[4-(4-chlorophenoxy)-3-methoxyphenyl]ethanamine
CID 118338803
2-[4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 63801979
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632440

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide?
The IUPAC name of 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide (CID 162356692) is 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide is Cc1ccc(Oc2cccc(C)c2C(=O)/C(=N/CCCc2ccc(Cl)cc2)C(N)=O)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide?
The InChIKey is XZXVGTKMEFNUKL-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H25ClN2O3/c1-17-8-14-21(15-9-17)32-22-7-3-5-18(2)23(22)25(30)24(26(28)31)29-16-4-6-19-10-12-20(27)13-11-19/h3,5,7-15H,4,6,16H2,1-2H3,(H2,28,31)/b29-24-.
What are the key properties of 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide?
2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide has a molecular weight of 448.95 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)propylimino]-3-[2-methyl-6-(4-methylphenoxy)phenyl]-3-oxopropanamide is sourced from PubChem (CID 162356692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).