N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide

C20H29ClN2O4 — CID 87022066

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
SMILESCC(C)COC1CCN(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)CC1
InChIInChI=1S/C20H29ClN2O4/c1-14(2)13-27-15-4-6-23(7-5-15)12-20(24)22-17-11-19-18(10-16(17)21)25-8-3-9-26-19/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,24)
InChIKeyNKVJLSAZLJVOLQ-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.58
Rot. Bonds6

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide (PubChem CID 87022066) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
PubChem CID87022066
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
SMILESCC(C)COC1CCN(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)CC1
InChIInChI=1S/C20H29ClN2O4/c1-14(2)13-27-15-4-6-23(7-5-15)12-20(24)22-17-11-19-18(10-16(17)21)25-8-3-9-26-19/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,24)
InChIKeyNKVJLSAZLJVOLQ-UHFFFAOYSA-N
XLogP3.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24568587
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetamide
CID 55739344
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 55465968
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide
CID 38976932
2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide
CID 95786455
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30729320
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46673989
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972373
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55649044
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methylindol-1-yl)acetamide
CID 34276921
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 119920610

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide (CID 87022066) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide is CC(C)COC1CCN(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)CC1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide?
The InChIKey is NKVJLSAZLJVOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-14(2)13-27-15-4-6-23(7-5-15)12-20(24)22-17-11-19-18(10-16(17)21)25-8-3-9-26-19/h10-11,14-15H,3-9,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide has a molecular weight of 396.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide is sourced from PubChem (CID 87022066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).