1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

C24H31N3O2 — CID 45166002

IUPAC1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc3c(c2)CN(CCc2ccccc2)CCO3)C1
InChIInChI=1S/C24H31N3O2/c25-24(28)21-7-4-11-27(17-21)16-20-8-9-23-22(15-20)18-26(13-14-29-23)12-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,21H,4,7,10-14,16-18H2,(H2,25,28)
InChIKeyCUWZWTBDGZJMIB-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.82
Rot. Bonds6

About 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (PubChem CID 45166002) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
PubChem CID45166002
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(Cc2ccc3c(c2)CN(CCc2ccccc2)CCO3)C1
InChIInChI=1S/C24H31N3O2/c25-24(28)21-7-4-11-27(17-21)16-20-8-9-23-22(15-20)18-26(13-14-29-23)12-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,21H,4,7,10-14,16-18H2,(H2,25,28)
InChIKeyCUWZWTBDGZJMIB-UHFFFAOYSA-N
XLogP2.82
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 126462596
1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 118754201
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45185768
(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 42321691
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45182805
(3R)-1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 42169418
1-[[4-[(2,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45177213

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (CID 45166002) is 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is NC(=O)C1CCCN(Cc2ccc3c(c2)CN(CCc2ccccc2)CCO3)C1.
What is the InChIKey of 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The InChIKey is CUWZWTBDGZJMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c25-24(28)21-7-4-11-27(17-21)16-20-8-9-23-22(15-20)18-26(13-14-29-23)12-10-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,21H,4,7,10-14,16-18H2,(H2,25,28).
What are the key properties of 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 45166002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).