[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

C18H28N2O2 — CID 119518490

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCC(C(C)N)CC2)c1
InChIInChI=1S/C18H28N2O2/c1-13(2)12-22-17-6-4-5-16(11-17)18(21)20-9-7-15(8-10-20)14(3)19/h4-6,11,13-15H,7-10,12,19H2,1-3H3
InChIKeyTUTZOCWVGJWDPQ-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.92
Rot. Bonds5

About [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone

[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (PubChem CID 119518490) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
PubChem CID119518490
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1cccc(C(=O)N2CCC(C(C)N)CC2)c1
InChIInChI=1S/C18H28N2O2/c1-13(2)12-22-17-6-4-5-16(11-17)18(21)20-9-7-15(8-10-20)14(3)19/h4-6,11,13-15H,7-10,12,19H2,1-3H3
InChIKeyTUTZOCWVGJWDPQ-UHFFFAOYSA-N
XLogP2.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119517993
[3-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401618
[4-(3-aminopropyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 54852636
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzamide
CID 119520999
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 21007836
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone (CID 119518490) is [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is CC(C)COc1cccc(C(=O)N2CCC(C(C)N)CC2)c1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
The InChIKey is TUTZOCWVGJWDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)12-22-17-6-4-5-16(11-17)18(21)20-9-7-15(8-10-20)14(3)19/h4-6,11,13-15H,7-10,12,19H2,1-3H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone?
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone has a molecular weight of 304.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 119518490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).