1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine

C27H50N2O2 — CID 176683996

IUPAC1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine
SMILESC=CCNCC(C)CCC.CCCCC1CCN(C(=O)C2CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C18H31NO2.C9H19N/c1-3-4-5-15-10-12-19(13-11-15)18(21)17-8-6-16(7-9-17)14(2)20;1-4-6-9(3)8-10-7-5-2/h15-17H,3-13H2,1-2H3;5,9-10H,2,4,6-8H2,1,3H3
InChIKeyMDKOVZGRVHBXFM-UHFFFAOYSA-N
MW434.71 g/mol
LogP6.01
Rot. Bonds11

About 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine

1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine (PubChem CID 176683996) has the molecular formula C27H50N2O2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine.

Molecular Properties

Compound Name1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine
PubChem CID176683996
Molecular FormulaC27H50N2O2
Molecular Weight434.71 g/mol
Exact Mass434.39
IUPAC Name1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine
SMILESC=CCNCC(C)CCC.CCCCC1CCN(C(=O)C2CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C18H31NO2.C9H19N/c1-3-4-5-15-10-12-19(13-11-15)18(21)17-8-6-16(7-9-17)14(2)20;1-4-6-9(3)8-10-7-5-2/h15-17H,3-13H2,1-2H3;5,9-10H,2,4,6-8H2,1,3H3
InChIKeyMDKOVZGRVHBXFM-UHFFFAOYSA-N
XLogP6.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine?
The IUPAC name of 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine (CID 176683996) is 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine.
What is the SMILES notation for 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine?
The canonical SMILES for 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine is C=CCNCC(C)CCC.CCCCC1CCN(C(=O)C2CCC(C(C)=O)CC2)CC1.
What is the InChIKey of 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine?
The InChIKey is MDKOVZGRVHBXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.C9H19N/c1-3-4-5-15-10-12-19(13-11-15)18(21)17-8-6-16(7-9-17)14(2)20;1-4-6-9(3)8-10-7-5-2/h15-17H,3-13H2,1-2H3;5,9-10H,2,4,6-8H2,1,3H3.
What are the key properties of 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine?
1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine has a molecular weight of 434.71 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylpiperidine-1-carbonyl)cyclohexyl]ethanone;2-methyl-N-prop-2-enylpentan-1-amine is sourced from PubChem (CID 176683996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).