2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone

C21H29ClN6O3 — CID 164634833

IUPAC2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone
SMILESCOCCn1nnnc1[C@]1(N2CCOCC2)CCCN(C(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C21H29ClN6O3/c1-30-12-11-28-20(23-24-25-28)21(27-9-13-31-14-10-27)7-4-8-26(16-21)19(29)15-17-5-2-3-6-18(17)22/h2-3,5-6H,4,7-16H2,1H3/t21-/m0/s1
InChIKeyDPSARTQQGDAIND-NRFANRHFSA-N
MW448.96 g/mol
LogP1.37
Rot. Bonds7

About 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone

2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone (PubChem CID 164634833) has the molecular formula C21H29ClN6O3 and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone
PubChem CID164634833
Molecular FormulaC21H29ClN6O3
Molecular Weight448.96 g/mol
Exact Mass448.20
IUPAC Name2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone
SMILESCOCCn1nnnc1[C@]1(N2CCOCC2)CCCN(C(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C21H29ClN6O3/c1-30-12-11-28-20(23-24-25-28)21(27-9-13-31-14-10-27)7-4-8-26(16-21)19(29)15-17-5-2-3-6-18(17)22/h2-3,5-6H,4,7-16H2,1H3/t21-/m0/s1
InChIKeyDPSARTQQGDAIND-NRFANRHFSA-N
XLogP1.37
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(2-Chlorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 24817153
1-[3-(2-Chlorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]propan-1-one
CID 24817233
2-(2-Chlorophenyl)-1-{4-[3-(methoxymethyl)-4H-1,2,4-triazol-4-YL]piperidin-1-YL}ethan-1-one
CID 91914646
3-(4-Fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 47042744
3-(3-Fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 47042745
(2S)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 52292557
(2R)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 52292558
(2S)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 52295993
(2R)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 52295994
2-(3-Fluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-3-(pyrrolidin-1-YL)piperidin-1-YL}ethan-1-one
CID 132339441
2-(2-Fluorophenyl)-1-{3-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-YL]-3-(morpholin-4-YL)piperidin-1-YL}ethan-1-one
CID 132439585
4-[(2-chloro-4-fluorophenyl)acetyl]-2-(1-methyl-1H-tetrazol-5-yl)morpholine
CID 157012012

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone (CID 164634833) is 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone is COCCn1nnnc1[C@]1(N2CCOCC2)CCCN(C(=O)Cc2ccccc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone?
The InChIKey is DPSARTQQGDAIND-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29ClN6O3/c1-30-12-11-28-20(23-24-25-28)21(27-9-13-31-14-10-27)7-4-8-26(16-21)19(29)15-17-5-2-3-6-18(17)22/h2-3,5-6H,4,7-16H2,1H3/t21-/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone has a molecular weight of 448.96 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[(3S)-3-[1-(2-methoxyethyl)tetrazol-5-yl]-3-morpholin-4-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 164634833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).