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

C20H31ClN6O2 — CID 119661883

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(OCCCN)CC1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C20H30N6O2.ClH/c1-15(2)18(26-23-19(22-24-26)16-7-4-3-5-8-16)20(27)25-12-9-17(10-13-25)28-14-6-11-21;/h3-5,7-8,15,17-18H,6,9-14,21H2,1-2H3;1H
InChIKeyNQPAOOFBTIDQEV-UHFFFAOYSA-N
MW422.96 g/mol
LogP2.32
Rot. Bonds8

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (PubChem CID 119661883) has the molecular formula C20H31ClN6O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
PubChem CID119661883
Molecular FormulaC20H31ClN6O2
Molecular Weight422.96 g/mol
Exact Mass422.22
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(OCCCN)CC1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C20H30N6O2.ClH/c1-15(2)18(26-23-19(22-24-26)16-7-4-3-5-8-16)20(27)25-12-9-17(10-13-25)28-14-6-11-21;/h3-5,7-8,15,17-18H,6,9-14,21H2,1-2H3;1H
InChIKeyNQPAOOFBTIDQEV-UHFFFAOYSA-N
XLogP2.32
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(ethylaminomethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 119644614
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 119663139
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119661482
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-[4-(3-aminopropoxy)piperidin-1-yl]-2-[ethyl(methyl)amino]-2-phenylethanone
CID 119663844
5-methyl-1-[3-methyl-2-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122119830
1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
CID 119663275
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 119413579
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]benzamide
CID 119661612

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (CID 119661883) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is CC(C)C(C(=O)N1CCC(OCCCN)CC1)n1nnc(-c2ccccc2)n1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The InChIKey is NQPAOOFBTIDQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.ClH/c1-15(2)18(26-23-19(22-24-26)16-7-4-3-5-8-16)20(27)25-12-9-17(10-13-25)28-14-6-11-21;/h3-5,7-8,15,17-18H,6,9-14,21H2,1-2H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 119661883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).