2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone

C16H32N4O — CID 62007108

IUPAC2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC1CCCC(CN)(N(C)CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C16H32N4O/c1-14-5-4-6-16(11-14,13-17)19(3)12-15(21)20-9-7-18(2)8-10-20/h14H,4-13,17H2,1-3H3
InChIKeyHDNUKVVFWLSTOJ-UHFFFAOYSA-N
MW296.46 g/mol
LogP0.60
Rot. Bonds4

About 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 62007108) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID62007108
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC1CCCC(CN)(N(C)CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C16H32N4O/c1-14-5-4-6-16(11-14,13-17)19(3)12-15(21)20-9-7-18(2)8-10-20/h14H,4-13,17H2,1-3H3
InChIKeyHDNUKVVFWLSTOJ-UHFFFAOYSA-N
XLogP0.60
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone (CID 62007108) is 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone is CC1CCCC(CN)(N(C)CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HDNUKVVFWLSTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c1-14-5-4-6-16(11-14,13-17)19(3)12-15(21)20-9-7-18(2)8-10-20/h14H,4-13,17H2,1-3H3.
What are the key properties of 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 296.46 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)-3-methylcyclohexyl]-methylamino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 62007108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).