2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride

C22H35ClN2O2 — CID 119622835

IUPAC2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-16(26-20-7-5-6-18(14-20)22(2,3)4)21(25)24-12-10-19(11-13-24)23-15-17-8-9-17;/h5-7,14,16-17,19,23H,8-13,15H2,1-4H3;1H
InChIKeyYZYHDDQZIJAVQZ-UHFFFAOYSA-N
MW394.99 g/mol
LogP4.16
Rot. Bonds6

About 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride

2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119622835) has the molecular formula C22H35ClN2O2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119622835
Molecular FormulaC22H35ClN2O2
Molecular Weight394.99 g/mol
Exact Mass394.24
IUPAC Name2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-16(26-20-7-5-6-18(14-20)22(2,3)4)21(25)24-12-10-19(11-13-24)23-15-17-8-9-17;/h5-7,14,16-17,19,23H,8-13,15H2,1-4H3;1H
InChIKeyYZYHDDQZIJAVQZ-UHFFFAOYSA-N
XLogP4.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

2-(3-acetylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622024
2-(3-tert-butylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434084
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119623387
N-butyl-1-[2-(3-tert-butylphenoxy)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55862941
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 119644184
2-(2-chloro-4-fluorophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119625550
2-(3-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649746
2-(3-chlorophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119624978
(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119174186
2-(3-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119562871
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119621964
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride (CID 119622835) is 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride is CC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(NCC2CC2)CC1.Cl.
What is the InChIKey of 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is YZYHDDQZIJAVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2.ClH/c1-16(26-20-7-5-6-18(14-20)22(2,3)4)21(25)24-12-10-19(11-13-24)23-15-17-8-9-17;/h5-7,14,16-17,19,23H,8-13,15H2,1-4H3;1H.
What are the key properties of 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride?
2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 394.99 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119622835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).