2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride

C21H39ClN2O — CID 119623970

IUPAC2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(CC1CCCCC1)C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C21H38N2O.ClH/c1-16(2)20(14-17-6-4-3-5-7-17)21(24)23-12-10-19(11-13-23)22-15-18-8-9-18;/h16-20,22H,3-15H2,1-2H3;1H
InChIKeyXMJIOTDVWUXAOT-UHFFFAOYSA-N
MW371.01 g/mol
LogP4.64
Rot. Bonds7

About 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride

2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride (PubChem CID 119623970) has the molecular formula C21H39ClN2O and a molecular weight of 371.01 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
PubChem CID119623970
Molecular FormulaC21H39ClN2O
Molecular Weight371.01 g/mol
Exact Mass370.28
IUPAC Name2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(CC1CCCCC1)C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C21H38N2O.ClH/c1-16(2)20(14-17-6-4-3-5-7-17)21(24)23-12-10-19(11-13-23)22-15-18-8-9-18;/h16-20,22H,3-15H2,1-2H3;1H
InChIKeyXMJIOTDVWUXAOT-UHFFFAOYSA-N
XLogP4.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.01
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119623980
(2S)-2-amino-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 121230377
(2S)-2-amino-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 121230409
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119622420
1-(3-aminopiperidin-1-yl)-2-(cyclohexylmethyl)-3-methylbutan-1-one;hydrochloride
CID 119379995
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-ethoxypropan-1-one
CID 119624807
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119625065
2-cyclopentyl-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 81424496
cycloheptyl-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81483591
2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one
CID 119637690
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,6-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 119624386
[4-(cyclopropylmethylamino)piperidin-1-yl]-piperidin-1-ylmethanone
CID 115307169

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride (CID 119623970) is 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride is CC(C)C(CC1CCCCC1)C(=O)N1CCC(NCC2CC2)CC1.Cl.
What is the InChIKey of 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is XMJIOTDVWUXAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O.ClH/c1-16(2)20(14-17-6-4-3-5-7-17)21(24)23-12-10-19(11-13-23)22-15-18-8-9-18;/h16-20,22H,3-15H2,1-2H3;1H.
What are the key properties of 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride?
2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 371.01 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119623970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).