[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone

C16H29N3O — CID 115441875

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)C2(CN)CCC(C)CC2)CC1
InChIInChI=1S/C16H29N3O/c1-3-8-18-9-11-19(12-10-18)15(20)16(13-17)6-4-14(2)5-7-16/h3,14H,1,4-13,17H2,2H3
InChIKeyYRNZSZHLIBBWFC-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.47
Rot. Bonds4

About [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone

[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 115441875) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID115441875
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)C2(CN)CCC(C)CC2)CC1
InChIInChI=1S/C16H29N3O/c1-3-8-18-9-11-19(12-10-18)15(20)16(13-17)6-4-14(2)5-7-16/h3,14H,1,4-13,17H2,2H3
InChIKeyYRNZSZHLIBBWFC-UHFFFAOYSA-N
XLogP1.47
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone (CID 115441875) is [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)C2(CN)CCC(C)CC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is YRNZSZHLIBBWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-3-8-18-9-11-19(12-10-18)15(20)16(13-17)6-4-14(2)5-7-16/h3,14H,1,4-13,17H2,2H3.
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone?
[1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 279.43 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-methylcyclohexyl]-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 115441875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).