N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine

C18H36N4 — CID 82565022

IUPACN-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine
SMILESCN(CC1CCNCC1N1CCCNCC1)C1CCCCC1
InChIInChI=1S/C18H36N4/c1-21(17-6-3-2-4-7-17)15-16-8-10-20-14-18(16)22-12-5-9-19-11-13-22/h16-20H,2-15H2,1H3
InChIKeyLITSRZUSSPGENR-UHFFFAOYSA-N
MW308.51 g/mol
LogP1.52
Rot. Bonds4

About N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine

N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine (PubChem CID 82565022) has the molecular formula C18H36N4 and a molecular weight of 308.51 g/mol. Its IUPAC name is N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine.

Molecular Properties

Compound NameN-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine
PubChem CID82565022
Molecular FormulaC18H36N4
Molecular Weight308.51 g/mol
Exact Mass308.29
IUPAC NameN-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine
SMILESCN(CC1CCNCC1N1CCCNCC1)C1CCCCC1
InChIInChI=1S/C18H36N4/c1-21(17-6-3-2-4-7-17)15-16-8-10-20-14-18(16)22-12-5-9-19-11-13-22/h16-20H,2-15H2,1H3
InChIKeyLITSRZUSSPGENR-UHFFFAOYSA-N
XLogP1.52
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine?
The IUPAC name of N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine (CID 82565022) is N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine.
What is the SMILES notation for N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine?
The canonical SMILES for N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine is CN(CC1CCNCC1N1CCCNCC1)C1CCCCC1.
What is the InChIKey of N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine?
The InChIKey is LITSRZUSSPGENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4/c1-21(17-6-3-2-4-7-17)15-16-8-10-20-14-18(16)22-12-5-9-19-11-13-22/h16-20H,2-15H2,1H3.
What are the key properties of N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine?
N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine has a molecular weight of 308.51 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,4-diazepan-1-yl)piperidin-4-yl]methyl]-N-methylcyclohexanamine is sourced from PubChem (CID 82565022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).