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

C19H29ClN6O — CID 119517161

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(C(C)N)CC1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C19H28N6O.ClH/c1-13(2)17(19(26)24-11-9-15(10-12-24)14(3)20)25-22-18(21-23-25)16-7-5-4-6-8-16;/h4-8,13-15,17H,9-12,20H2,1-3H3;1H
InChIKeyZOUNZXVMOBTAEP-UHFFFAOYSA-N
MW392.94 g/mol
LogP2.54
Rot. Bonds5

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

1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (PubChem CID 119517161) has the molecular formula C19H29ClN6O and a molecular weight of 392.94 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
PubChem CID119517161
Molecular FormulaC19H29ClN6O
Molecular Weight392.94 g/mol
Exact Mass392.21
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(C(C)N)CC1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C19H28N6O.ClH/c1-13(2)17(19(26)24-11-9-15(10-12-24)14(3)20)25-22-18(21-23-25)16-7-5-4-6-8-16;/h4-8,13-15,17H,9-12,20H2,1-3H3;1H
InChIKeyZOUNZXVMOBTAEP-UHFFFAOYSA-N
XLogP2.54
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (CID 119517161) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is CC(C)C(C(=O)N1CCC(C(C)N)CC1)n1nnc(-c2ccccc2)n1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The InChIKey is ZOUNZXVMOBTAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.ClH/c1-13(2)17(19(26)24-11-9-15(10-12-24)14(3)20)25-22-18(21-23-25)16-7-5-4-6-8-16;/h4-8,13-15,17H,9-12,20H2,1-3H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride has a molecular weight of 392.94 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119517161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).