3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide

C26H28ClNO2 — CID 3392443

IUPAC3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1cccc(COc2ccc(Cl)cc2)c1)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H28ClNO2/c1-4-25(21-10-8-20(9-11-21)18(2)3)28-26(29)22-7-5-6-19(16-22)17-30-24-14-12-23(27)13-15-24/h5-16,18,25H,4,17H2,1-3H3,(H,28,29)
InChIKeyKRDUACIEKOEMBQ-UHFFFAOYSA-N
MW421.97 g/mol
LogP6.92
Rot. Bonds8

About 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide

3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide (PubChem CID 3392443) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
PubChem CID3392443
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1cccc(COc2ccc(Cl)cc2)c1)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H28ClNO2/c1-4-25(21-10-8-20(9-11-21)18(2)3)28-26(29)22-7-5-6-19(16-22)17-30-24-14-12-23(27)13-15-24/h5-16,18,25H,4,17H2,1-3H3,(H,28,29)
InChIKeyKRDUACIEKOEMBQ-UHFFFAOYSA-N
XLogP6.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
CID 4055006
3-[(2-bromophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
CID 4766623
3-[(4-propan-2-ylphenoxy)methyl]benzohydrazide
CID 840752
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-phenylmethoxybenzamide
CID 38005412
3-(2-amino-2-oxoethoxy)-N-[1-(4-chlorophenyl)propyl]benzamide
CID 134048764
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19283696
3-[(4-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19414975
N-[1-(3,4-dimethylphenyl)-3-methylbutyl]-3-(phenoxymethyl)benzamide
CID 141063928
N-[(1-ethylpyrazol-3-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19331046
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19403120
3-[(2-chlorophenyl)methoxy]-N-[1-(4-methylphenyl)propyl]benzamide
CID 132659858

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide (CID 3392443) is 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide is CCC(NC(=O)c1cccc(COc2ccc(Cl)cc2)c1)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
The InChIKey is KRDUACIEKOEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-4-25(21-10-8-20(9-11-21)18(2)3)28-26(29)22-7-5-6-19(16-22)17-30-24-14-12-23(27)13-15-24/h5-16,18,25H,4,17H2,1-3H3,(H,28,29).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide?
3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide has a molecular weight of 421.97 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-N-[1-(4-propan-2-ylphenyl)propyl]benzamide is sourced from PubChem (CID 3392443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).