3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole

C29H31ClN2O2 — CID 22068220

IUPAC3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
SMILESClc1ccc(CN2CCC(CCCc3noc4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIInChI=1S/C29H31ClN2O2/c30-25-11-9-23(10-12-25)20-32-17-15-22(16-18-32)7-4-8-28-27-14-13-26(19-29(27)34-31-28)33-21-24-5-2-1-3-6-24/h1-3,5-6,9-14,19,22H,4,7-8,15-18,20-21H2
InChIKeyOSCHFRVWDUBSBK-UHFFFAOYSA-N
MW475.03 g/mol
LogP7.30
Rot. Bonds9

About 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole

3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole (PubChem CID 22068220) has the molecular formula C29H31ClN2O2 and a molecular weight of 475.03 g/mol. Its IUPAC name is 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
PubChem CID22068220
Molecular FormulaC29H31ClN2O2
Molecular Weight475.03 g/mol
Exact Mass474.21
IUPAC Name3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
SMILESClc1ccc(CN2CCC(CCCc3noc4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIInChI=1S/C29H31ClN2O2/c30-25-11-9-23(10-12-25)20-32-17-15-22(16-18-32)7-4-8-28-27-14-13-26(19-29(27)34-31-28)33-21-24-5-2-1-3-6-24/h1-3,5-6,9-14,19,22H,4,7-8,15-18,20-21H2
InChIKeyOSCHFRVWDUBSBK-UHFFFAOYSA-N
XLogP7.30
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
CID 18377514
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155550151
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920173
6-methoxy-1-(4-methoxyphenyl)-4-[3-[1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperidin-4-yl]propyl]phthalazine
CID 143437430
3-[2-(1-benzylpiperidin-4-yl)ethoxy]-6-fluoro-1,2-benzoxazole
CID 22068435
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylmethoxyaniline
CID 54330265
N-methyl-1-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922484
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
CID 18377489
3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097643

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole?
The IUPAC name of 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole (CID 22068220) is 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole?
The canonical SMILES for 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole is Clc1ccc(CN2CCC(CCCc3noc4cc(OCc5ccccc5)ccc34)CC2)cc1.
What is the InChIKey of 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole?
The InChIKey is OSCHFRVWDUBSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O2/c30-25-11-9-23(10-12-25)20-32-17-15-22(16-18-32)7-4-8-28-27-14-13-26(19-29(27)34-31-28)33-21-24-5-2-1-3-6-24/h1-3,5-6,9-14,19,22H,4,7-8,15-18,20-21H2.
What are the key properties of 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole?
3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole has a molecular weight of 475.03 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole is sourced from PubChem (CID 22068220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).