(E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one

C24H40N2O2 — CID 140646812

IUPAC(E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one
SMILESNCC1CCCC(C2CCN(C(=O)/C=C/C3CCC(C4CC4)C(O)C3)CC2)C1
InChIInChI=1S/C24H40N2O2/c25-16-18-2-1-3-21(14-18)19-10-12-26(13-11-19)24(28)9-5-17-4-8-22(20-6-7-20)23(27)15-17/h5,9,17-23,27H,1-4,6-8,10-16,25H2/b9-5+
InChIKeySOBBNXKTYLJSHN-WEVVVXLNSA-N
MW388.60 g/mol
LogP3.73
Rot. Bonds5

About (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one

(E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one (PubChem CID 140646812) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one
PubChem CID140646812
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name(E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one
SMILESNCC1CCCC(C2CCN(C(=O)/C=C/C3CCC(C4CC4)C(O)C3)CC2)C1
InChIInChI=1S/C24H40N2O2/c25-16-18-2-1-3-21(14-18)19-10-12-26(13-11-19)24(28)9-5-17-4-8-22(20-6-7-20)23(27)15-17/h5,9,17-23,27H,1-4,6-8,10-16,25H2/b9-5+
InChIKeySOBBNXKTYLJSHN-WEVVVXLNSA-N
XLogP3.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one with MolForge

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Related Compounds

[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-(3,4,5-trihydroxycyclohexyl)methanone
CID 140644306
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone
CID 140646796
[5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid
CID 140644379
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[4-hydroxy-3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]methanone
CID 140646765
(E)-3-cyclobutyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 131234525
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[4-[hydroxy(dimethyl)silyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methanone
CID 140644455
(3-cyclohexylcyclopentyl)methanamine
CID 83636273
[7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid
CID 163455750
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone
CID 140644467
3-bicyclo[4.2.0]octanylmethanamine
CID 131991304
N-[3-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]cyclohexyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 140644416
N-[3-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]cyclohexyl]-2-hydroxy-2-(1-hydroxycyclobutyl)acetamide
CID 140646753

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one (CID 140646812) is (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one is NCC1CCCC(C2CCN(C(=O)/C=C/C3CCC(C4CC4)C(O)C3)CC2)C1.
What is the InChIKey of (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one?
The InChIKey is SOBBNXKTYLJSHN-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H40N2O2/c25-16-18-2-1-3-21(14-18)19-10-12-26(13-11-19)24(28)9-5-17-4-8-22(20-6-7-20)23(27)15-17/h5,9,17-23,27H,1-4,6-8,10-16,25H2/b9-5+.
What are the key properties of (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one?
(E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one has a molecular weight of 388.60 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 140646812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).