3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide

C20H22ClNO2 — CID 53165511

IUPAC3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide
SMILESO=C(NCC1(c2ccccc2)CCCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClNO2/c21-18-9-4-6-16(14-18)19(23)22-15-20(10-5-12-24-13-11-20)17-7-2-1-3-8-17/h1-4,6-9,14H,5,10-13,15H2,(H,22,23)
InChIKeyOLABWWQMIPVPKS-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.21
Rot. Bonds4

About 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide

3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide (PubChem CID 53165511) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide
PubChem CID53165511
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide
SMILESO=C(NCC1(c2ccccc2)CCCOCC1)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClNO2/c21-18-9-4-6-16(14-18)19(23)22-15-20(10-5-12-24-13-11-20)17-7-2-1-3-8-17/h1-4,6-9,14H,5,10-13,15H2,(H,22,23)
InChIKeyOLABWWQMIPVPKS-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US9102591, 2-Chloro-N-[4-(4-chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-benzamide
CID 27449136
2-Chloro-N-[4-(4-chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-5-methyl-benzamide
CID 73672939
US9102591, N-[4-(4-Chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-2,3-dimethyl-benzamide
CID 73673062
US9102591, 2,6-Dichloro-N-[4-(4-chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-benzamide
CID 73673063
2,3-dichloro-N-(2-(4-chlorophenyl)-2-(tetrahydro-2H-pyran-4-yl)ethyl)benzamide
CID 86716326
2-chloro-N-(2-(4-chlorophenyl)-2-(tetrahydro-2H-pyran-4-yl)ethyl)benzamide
CID 86716327
2-chloro-6-fluoro-N-(2-(4-chlorophenyl)-2-(tetrahydro-2H-pyran-4-yl)ethyl)benzamide
CID 86716328
2-chloro-3-fluoro-N-(2-(4-chlorophenyl)-2-(tetrahydro-2H-pyran-4-yl)ethyl)benzamide
CID 86716329
US9102591, 2,3-dichloro-N-((4-(4-chlorophenyl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 117869204
US9102591, 3-Chloro-N-[4-(4-chloro-phenyl)-tetrahydro-pyran-4-ylmethyl]-2-fluoro-benzamide
CID 117869734
US9102591, 2,3-dichloro-N-((4-(4-(trifluoromethyl)phenyl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 117870262
[1-(3-Chlorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 16192343

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide (CID 53165511) is 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide is O=C(NCC1(c2ccccc2)CCCOCC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide?
The InChIKey is OLABWWQMIPVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-18-9-4-6-16(14-18)19(23)22-15-20(10-5-12-24-13-11-20)17-7-2-1-3-8-17/h1-4,6-9,14H,5,10-13,15H2,(H,22,23).
What are the key properties of 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide?
3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide has a molecular weight of 343.85 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-phenyloxepan-4-yl)methyl]benzamide is sourced from PubChem (CID 53165511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).