1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride

C20H31ClN6O — CID 119644614

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)CC1.Cl
InChIInChI=1S/C20H30N6O.ClH/c1-4-21-14-16-10-12-25(13-11-16)20(27)18(15(2)3)26-23-19(22-24-26)17-8-6-5-7-9-17;/h5-9,15-16,18,21H,4,10-14H2,1-3H3;1H
InChIKeyLGZXPYFYWYOGRE-UHFFFAOYSA-N
MW406.96 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (PubChem CID 119644614) has the molecular formula C20H31ClN6O and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
PubChem CID119644614
Molecular FormulaC20H31ClN6O
Molecular Weight406.96 g/mol
Exact Mass406.22
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)CC1.Cl
InChIInChI=1S/C20H30N6O.ClH/c1-4-21-14-16-10-12-25(13-11-16)20(27)18(15(2)3)26-23-19(22-24-26)17-8-6-5-7-9-17;/h5-9,15-16,18,21H,4,10-14H2,1-3H3;1H
InChIKeyLGZXPYFYWYOGRE-UHFFFAOYSA-N
XLogP2.81
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 119517161
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 119661883
N-[2-(ethylamino)ethyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 119505106
1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)pentan-1-one
CID 142781615
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 119487364
1-(4-hydroxypiperidin-1-yl)-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 111470117
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 120806502
5-methyl-1-[3-methyl-2-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122119830
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 119413579
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119645390
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 119647165
2-ethoxy-1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119644444

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (CID 119644614) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is CCNCC1CCN(C(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The InChIKey is LGZXPYFYWYOGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.ClH/c1-4-21-14-16-10-12-25(13-11-16)20(27)18(15(2)3)26-23-19(22-24-26)17-8-6-5-7-9-17;/h5-9,15-16,18,21H,4,10-14H2,1-3H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119644614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).