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

C18H24ClN3O4 — CID 95786455

IUPAC2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CCCN(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)C1
InChIInChI=1S/C18H24ClN3O4/c19-13-8-15-16(26-6-2-5-25-15)9-14(13)21-18(24)11-22-4-1-3-12(10-22)7-17(20)23/h8-9,12H,1-7,10-11H2,(H2,20,23)(H,21,24)/t12-/m0/s1
InChIKeyCFABMAOXBLMIOE-LBPRGKRZSA-N
MW381.86 g/mol
LogP2.03
Rot. Bonds5

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

2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide (PubChem CID 95786455) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide
PubChem CID95786455
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Name2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide
SMILESNC(=O)C[C@@H]1CCCN(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)C1
InChIInChI=1S/C18H24ClN3O4/c19-13-8-15-16(26-6-2-5-25-15)9-14(13)21-18(24)11-22-4-1-3-12(10-22)7-17(20)23/h8-9,12H,1-7,10-11H2,(H2,20,23)(H,21,24)/t12-/m0/s1
InChIKeyCFABMAOXBLMIOE-LBPRGKRZSA-N
XLogP2.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
CID 87022066
N-(5-amino-2-chlorophenyl)-2-(3-ethylpiperidin-1-yl)acetamide
CID 43584042
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
2-(3-aminopiperidin-1-yl)-N-(2,5-dichlorophenyl)acetamide
CID 61298143
1-[2-(5-amino-2-chloroanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43375570
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55628324
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30729320
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55649044

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide (CID 95786455) is 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide is NC(=O)C[C@@H]1CCCN(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)C1.
What is the InChIKey of 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide?
The InChIKey is CFABMAOXBLMIOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c19-13-8-15-16(26-6-2-5-25-15)9-14(13)21-18(24)11-22-4-1-3-12(10-22)7-17(20)23/h8-9,12H,1-7,10-11H2,(H2,20,23)(H,21,24)/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide?
2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide has a molecular weight of 381.86 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 95786455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).