N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

C31H34ClN3O3 — CID 24802665

IUPACN-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCC(Cc1ccc(Cl)cc1)NC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C31H34ClN3O3/c1-22(20-23-10-12-25(32)13-11-23)33-31(37)27-7-3-2-6-26(27)24-14-16-34(17-15-24)18-19-35-28-8-4-5-9-29(28)38-21-30(35)36/h2-13,22,24H,14-21H2,1H3,(H,33,37)
InChIKeyAIBNETWQNXSSHG-UHFFFAOYSA-N
MW532.08 g/mol
LogP5.31
Rot. Bonds8

About N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 24802665) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID24802665
Molecular FormulaC31H34ClN3O3
Molecular Weight532.08 g/mol
Exact Mass531.23
IUPAC NameN-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILESCC(Cc1ccc(Cl)cc1)NC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C31H34ClN3O3/c1-22(20-23-10-12-25(32)13-11-23)33-31(37)27-7-3-2-6-26(27)24-14-16-34(17-15-24)18-19-35-28-8-4-5-9-29(28)38-21-30(35)36/h2-13,22,24H,14-21H2,1H3,(H,33,37)
InChIKeyAIBNETWQNXSSHG-UHFFFAOYSA-N
XLogP5.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
(4-Chlorophenyl)(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)methanone
CID 3457106
4-chloro-N-[4-(2-ethoxyanilino)-4-oxobutyl]benzamide
CID 4857924
4-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-4H-benzo[1,4]oxazin-3-one
CID 649246
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 2741842
Tert-butyl 4-(2-(5-chloro-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamido)ethyl)piperazine-1-carboxylate
CID 23728637
Tert-butyl 4-(2-(5-chloro-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamido)ethyl)piperidine-1-carboxylate
CID 24804161
N-benzyl-4-((5-chloro-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamido)methyl)piperidine-1-carboxamide
CID 24804323
5-chloro-N-((1-(3,3-dimethylbutanoyl)piperidin-4-yl)methyl)-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamide
CID 24804324
N-((1-benzoylpiperidin-4-yl)methyl)-5-chloro-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamide
CID 24804325
Benzyl 4-((5-chloro-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamido)methyl)piperidine-1-carboxylate
CID 24804326
Tert-butyl 4-((5-chloro-2-(1-(2-(3-oxo-2,3-dihydrobenzo[b][1,4]oxazin-4-yl)ethyl)piperidin-4-yl)benzamido)methyl)piperidine-1-carboxylate
CID 24804491

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 24802665) is N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is CC(Cc1ccc(Cl)cc1)NC(=O)c1ccccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
The InChIKey is AIBNETWQNXSSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-22(20-23-10-12-25(32)13-11-23)33-31(37)27-7-3-2-6-26(27)24-14-16-34(17-15-24)18-19-35-28-8-4-5-9-29(28)38-21-30(35)36/h2-13,22,24H,14-21H2,1H3,(H,33,37).
What are the key properties of N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?
N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 532.08 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propan-2-yl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24802665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).