N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

C25H29ClN2O4 — CID 55633523

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O4/c26-21-15-19(16-22-24(21)32-14-4-13-31-22)17-27-25(30)20-9-11-28(12-10-20)23(29)8-7-18-5-2-1-3-6-18/h1-3,5-6,15-16,20H,4,7-14,17H2,(H,27,30)
InChIKeyCSOKCYFNKQKBRU-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.99
Rot. Bonds6

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (PubChem CID 55633523) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
PubChem CID55633523
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O4/c26-21-15-19(16-22-24(21)32-14-4-13-31-22)17-27-25(30)20-9-11-28(12-10-20)23(29)8-7-18-5-2-1-3-6-18/h1-3,5-6,15-16,20H,4,7-14,17H2,(H,27,30)
InChIKeyCSOKCYFNKQKBRU-UHFFFAOYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32785886
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
CID 26034550
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17429474
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 78867709
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 17419378
(3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9048933
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622639
3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177469
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
N-benzyl-1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxamide
CID 31588009

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (CID 55633523) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The InChIKey is CSOKCYFNKQKBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4/c26-21-15-19(16-22-24(21)32-14-4-13-31-22)17-27-25(30)20-9-11-28(12-10-20)23(29)8-7-18-5-2-1-3-6-18/h1-3,5-6,15-16,20H,4,7-14,17H2,(H,27,30).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide has a molecular weight of 456.97 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 55633523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).