(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

C28H39N3O4 — CID 42321691

IUPAC(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1
InChIInChI=1S/C28H39N3O4/c1-4-31(5-2)28(33)23-7-6-12-29(19-23)17-21-8-10-26-24(15-21)20-30(13-14-35-26)18-22-9-11-27(34-3)25(32)16-22/h8-11,15-16,23,32H,4-7,12-14,17-20H2,1-3H3/t23-/m0/s1
InChIKeyXUKFWSXXEMQEQW-QHCPKHFHSA-N
MW481.64 g/mol
LogP3.88
Rot. Bonds8

About (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide

(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide (PubChem CID 42321691) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
PubChem CID42321691
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1
InChIInChI=1S/C28H39N3O4/c1-4-31(5-2)28(33)23-7-6-12-29(19-23)17-21-8-10-26-24(15-21)20-30(13-14-35-26)18-22-9-11-27(34-3)25(32)16-22/h8-11,15-16,23,32H,4-7,12-14,17-20H2,1-3H3/t23-/m0/s1
InChIKeyXUKFWSXXEMQEQW-QHCPKHFHSA-N
XLogP3.88
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide with MolForge

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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
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45182805
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
(3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 765858
(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
N,N-diethyl-1-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 2846014
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45185768
1-[(3,4-difluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 2838224
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 1067982
1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 126462596

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1.
What is the InChIKey of (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
The InChIKey is XUKFWSXXEMQEQW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-4-31(5-2)28(33)23-7-6-12-29(19-23)17-21-8-10-26-24(15-21)20-30(13-14-35-26)18-22-9-11-27(34-3)25(32)16-22/h8-11,15-16,23,32H,4-7,12-14,17-20H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide?
(3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-diethyl-1-[[4-[(3-hydroxy-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 42321691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).