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

C25H33N3O2 — CID 45185768

IUPAC1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(C)c(CN2CCOc3ccc(CN4CCCC(C(N)=O)C4)cc3C2)c1
InChIInChI=1S/C25H33N3O2/c1-18-5-6-19(2)22(12-18)16-28-10-11-30-24-8-7-20(13-23(24)17-28)14-27-9-3-4-21(15-27)25(26)29/h5-8,12-13,21H,3-4,9-11,14-17H2,1-2H3,(H2,26,29)
InChIKeyFPSVKFGZXQKSPL-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.40
Rot. Bonds5

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

1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (PubChem CID 45185768) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
PubChem CID45185768
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(C)c(CN2CCOc3ccc(CN4CCCC(C(N)=O)C4)cc3C2)c1
InChIInChI=1S/C25H33N3O2/c1-18-5-6-19(2)22(12-18)16-28-10-11-30-24-8-7-20(13-23(24)17-28)14-27-9-3-4-21(15-27)25(26)29/h5-8,12-13,21H,3-4,9-11,14-17H2,1-2H3,(H2,26,29)
InChIKeyFPSVKFGZXQKSPL-UHFFFAOYSA-N
XLogP3.40
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[(2,5-dimethylphenyl)methyl]-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-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45166002
1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 118754201
1-[(3,4-dimethylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 66770442
(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
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45182805
(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
(3R)-1-[(2,5-dimethylphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2057088
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (CID 45185768) is 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is Cc1ccc(C)c(CN2CCOc3ccc(CN4CCCC(C(N)=O)C4)cc3C2)c1.
What is the InChIKey of 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The InChIKey is FPSVKFGZXQKSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18-5-6-19(2)22(12-18)16-28-10-11-30-24-8-7-20(13-23(24)17-28)14-27-9-3-4-21(15-27)25(26)29/h5-8,12-13,21H,3-4,9-11,14-17H2,1-2H3,(H2,26,29).
What are the key properties of 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 45185768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).