1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

C16H29Cl2N5O2 — CID 119897738

IUPAC1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCc1nc(C2CN(C(=O)CC(C)C3CCNCC3)CCO2)n[nH]1.Cl.Cl
InChIInChI=1S/C16H27N5O2.2ClH/c1-11(13-3-5-17-6-4-13)9-15(22)21-7-8-23-14(10-21)16-18-12(2)19-20-16;;/h11,13-14,17H,3-10H2,1-2H3,(H,18,19,20);2*1H
InChIKeyKQRKUQKDILXHFB-UHFFFAOYSA-N
MW394.35 g/mol
LogP1.88
Rot. Bonds4

About 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119897738) has the molecular formula C16H29Cl2N5O2 and a molecular weight of 394.35 g/mol. Its IUPAC name is 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119897738
Molecular FormulaC16H29Cl2N5O2
Molecular Weight394.35 g/mol
Exact Mass393.17
IUPAC Name1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCc1nc(C2CN(C(=O)CC(C)C3CCNCC3)CCO2)n[nH]1.Cl.Cl
InChIInChI=1S/C16H27N5O2.2ClH/c1-11(13-3-5-17-6-4-13)9-15(22)21-7-8-23-14(10-21)16-18-12(2)19-20-16;;/h11,13-14,17H,3-10H2,1-2H3,(H,18,19,20);2*1H
InChIKeyKQRKUQKDILXHFB-UHFFFAOYSA-N
XLogP1.88
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-(2-methylmorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119698730
2-(cyclopropylmethoxy)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 167785665
3-piperidin-4-yl-1-(2-thiophen-2-ylmorpholin-4-yl)butan-1-one
CID 119757325
2-(6-methyl-3-pyridinyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 97006454
(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride
CID 119897734
1-[2-(methoxymethyl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one
CID 119793035
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 167930673
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96996811
(2,4-dimethyl-1,3-thiazol-5-yl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96511624
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119744960
1-(2-phenylmorpholin-4-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119703775
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone;dihydrochloride
CID 119897730

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119897738) is 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is Cc1nc(C2CN(C(=O)CC(C)C3CCNCC3)CCO2)n[nH]1.Cl.Cl.
What is the InChIKey of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is KQRKUQKDILXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.2ClH/c1-11(13-3-5-17-6-4-13)9-15(22)21-7-8-23-14(10-21)16-18-12(2)19-20-16;;/h11,13-14,17H,3-10H2,1-2H3,(H,18,19,20);2*1H.
What are the key properties of 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 394.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119897738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).