1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide

C29H41N3O4 — CID 45182805

IUPAC1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)CCO3)C1
InChIInChI=1S/C29H41N3O4/c1-5-32(6-2)29(33)24-10-8-14-30(20-24)18-22-12-13-26-25(17-22)21-31(15-16-36-26)19-23-9-7-11-27(34-3)28(23)35-4/h7,9,11-13,17,24H,5-6,8,10,14-16,18-21H2,1-4H3
InChIKeyWKEGTOOXNMNABS-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.18
Rot. Bonds9

About 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide

1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 45182805) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID45182805
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)CCO3)C1
InChIInChI=1S/C29H41N3O4/c1-5-32(6-2)29(33)24-10-8-14-30(20-24)18-22-12-13-26-25(17-22)21-31(15-16-36-26)19-23-9-7-11-27(34-3)28(23)35-4/h7,9,11-13,17,24H,5-6,8,10,14-16,18-21H2,1-4H3
InChIKeyWKEGTOOXNMNABS-UHFFFAOYSA-N
XLogP4.18
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 1076473
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
CID 123132441
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29217764
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45185768
(3R)-N,N-diethyl-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 764273
(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
CID 3072460
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 1067982

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide (CID 45182805) is 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)CCO3)C1.
What is the InChIKey of 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is WKEGTOOXNMNABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-5-32(6-2)29(33)24-10-8-14-30(20-24)18-22-12-13-26-25(17-22)21-31(15-16-36-26)19-23-9-7-11-27(34-3)28(23)35-4/h7,9,11-13,17,24H,5-6,8,10,14-16,18-21H2,1-4H3.
What are the key properties of 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 495.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 45182805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).