3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide

C31H39ClN4O3 — CID 142203420

IUPAC3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)C(c2ccccc2Cl)=NOCC1
InChIInChI=1S/C31H39ClN4O3/c1-21(2)30(37)34-25-9-6-8-24(20-25)23-12-17-36(18-13-23)16-7-15-33-31(38)28-22(3)14-19-39-35-29(28)26-10-4-5-11-27(26)32/h4-6,8-11,20-21,23H,7,12-19H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyOAVLJBGMCZXDBK-UHFFFAOYSA-N
MW551.13 g/mol
LogP5.76
Rot. Bonds9

About 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide (PubChem CID 142203420) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide
PubChem CID142203420
Molecular FormulaC31H39ClN4O3
Molecular Weight551.13 g/mol
Exact Mass550.27
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide
SMILESCC1=C(C(=O)NCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)C(c2ccccc2Cl)=NOCC1
InChIInChI=1S/C31H39ClN4O3/c1-21(2)30(37)34-25-9-6-8-24(20-25)23-12-17-36(18-13-23)16-7-15-33-31(38)28-22(3)14-19-39-35-29(28)26-10-4-5-11-27(26)32/h4-6,8-11,20-21,23H,7,12-19H2,1-3H3,(H,33,38)(H,34,37)
InChIKeyOAVLJBGMCZXDBK-UHFFFAOYSA-N
XLogP5.76
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.13
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[4-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]butyl]benzamide
CID 22048745
5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 22048939
N-[3-[1-[3-(1-anilinoethenylamino)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89383026
N-[3-[1-[3-[2-(2-chlorophenyl)-5-methyl-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048673
2-(4-chlorophenyl)-2-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]propanamide
CID 10458014
N-[3-[1-[3-[2-(2-chlorophenyl)-2,3-dihydro-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 142203527
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
5-(3,5-dichlorophenoxy)-N-[2-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]ethyl]furan-3-carboxamide
CID 22049362
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
6-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]hexyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 22048795
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide (CID 142203420) is 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide is CC1=C(C(=O)NCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)C(c2ccccc2Cl)=NOCC1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide?
The InChIKey is OAVLJBGMCZXDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O3/c1-21(2)30(37)34-25-9-6-8-24(20-25)23-12-17-36(18-13-23)16-7-15-33-31(38)28-22(3)14-19-39-35-29(28)26-10-4-5-11-27(26)32/h4-6,8-11,20-21,23H,7,12-19H2,1-3H3,(H,33,38)(H,34,37).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide has a molecular weight of 551.13 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[3-[4-[3-(2-methylpropanoylamino)phenyl]piperidin-1-yl]propyl]-6,7-dihydrooxazepine-4-carboxamide is sourced from PubChem (CID 142203420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).