1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone

C19H34N6O — CID 164642068

IUPAC1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@](NC2CCCCC2)(c2nnnn2CCC(C)C)C1
InChIInChI=1S/C19H34N6O/c1-15(2)10-13-25-18(21-22-23-25)19(20-17-8-5-4-6-9-17)11-7-12-24(14-19)16(3)26/h15,17,20H,4-14H2,1-3H3/t19-/m0/s1
InChIKeyGEVQADDOOUUYMI-IBGZPJMESA-N
MW362.52 g/mol
LogP2.48
Rot. Bonds6

About 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone

1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 164642068) has the molecular formula C19H34N6O and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID164642068
Molecular FormulaC19H34N6O
Molecular Weight362.52 g/mol
Exact Mass362.28
IUPAC Name1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@](NC2CCCCC2)(c2nnnn2CCC(C)C)C1
InChIInChI=1S/C19H34N6O/c1-15(2)10-13-25-18(21-22-23-25)19(20-17-8-5-4-6-9-17)11-7-12-24(14-19)16(3)26/h15,17,20H,4-14H2,1-3H3/t19-/m0/s1
InChIKeyGEVQADDOOUUYMI-IBGZPJMESA-N
XLogP2.48
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone (CID 164642068) is 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@](NC2CCCCC2)(c2nnnn2CCC(C)C)C1.
What is the InChIKey of 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is GEVQADDOOUUYMI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H34N6O/c1-15(2)10-13-25-18(21-22-23-25)19(20-17-8-5-4-6-9-17)11-7-12-24(14-19)16(3)26/h15,17,20H,4-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 362.52 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(cyclohexylamino)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 164642068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).