3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide

C18H20ClNO2 — CID 4949868

IUPAC3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide
SMILESCC(C)CCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO2/c1-13(2)10-11-22-17-8-6-16(7-9-17)20-18(21)14-4-3-5-15(19)12-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)
InChIKeyQMXKBIZRSNLIKH-UHFFFAOYSA-N
MW317.82 g/mol
LogP5.02
Rot. Bonds6

About 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide

3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide (PubChem CID 4949868) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide
PubChem CID4949868
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide
SMILESCC(C)CCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClNO2/c1-13(2)10-11-22-17-8-6-16(7-9-17)20-18(21)14-4-3-5-15(19)12-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)
InChIKeyQMXKBIZRSNLIKH-UHFFFAOYSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 4949751
3-(3-methylbutoxy)-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4981775
3-(3-methylbutoxy)-N-(4-propoxyphenyl)benzamide
CID 4981769
3-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 4981650
3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide
CID 112985106
N-(4-acetylphenyl)-3-(3-methylbutoxy)benzamide
CID 4981645
N-[4-[(3-chlorobenzoyl)amino]phenyl]-3-propoxybenzamide
CID 2289371
3-chloro-N-[4-(cyanomethoxy)phenyl]benzamide
CID 30874096
2-(3-chloroanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54809291
4-(aminomethyl)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 119331702
N-(4-anilinophenyl)-4-(3-methylbutoxy)benzamide
CID 4948110
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide (CID 4949868) is 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide is CC(C)CCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide?
The InChIKey is QMXKBIZRSNLIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-13(2)10-11-22-17-8-6-16(7-9-17)20-18(21)14-4-3-5-15(19)12-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide?
3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide has a molecular weight of 317.82 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide is sourced from PubChem (CID 4949868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).