3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine

C17H29N3O — CID 173104684

IUPAC3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine
SMILESCN1CCC(NC2=CCCC(NC3CCOCC3)=C2)CC1
InChIInChI=1S/C17H29N3O/c1-20-9-5-14(6-10-20)18-16-3-2-4-17(13-16)19-15-7-11-21-12-8-15/h3,13-15,18-19H,2,4-12H2,1H3
InChIKeyXOEBYYGHJCDAKF-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.00
Rot. Bonds4

About 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine

3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine (PubChem CID 173104684) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine
PubChem CID173104684
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine
SMILESCN1CCC(NC2=CCCC(NC3CCOCC3)=C2)CC1
InChIInChI=1S/C17H29N3O/c1-20-9-5-14(6-10-20)18-16-3-2-4-17(13-16)19-15-7-11-21-12-8-15/h3,13-15,18-19H,2,4-12H2,1H3
InChIKeyXOEBYYGHJCDAKF-UHFFFAOYSA-N
XLogP2.00
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine?
The IUPAC name of 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine (CID 173104684) is 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine.
What is the SMILES notation for 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine?
The canonical SMILES for 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine is CN1CCC(NC2=CCCC(NC3CCOCC3)=C2)CC1.
What is the InChIKey of 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine?
The InChIKey is XOEBYYGHJCDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-20-9-5-14(6-10-20)18-16-3-2-4-17(13-16)19-15-7-11-21-12-8-15/h3,13-15,18-19H,2,4-12H2,1H3.
What are the key properties of 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine?
3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine has a molecular weight of 291.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-methylpiperidin-4-yl)-1-N-(oxan-4-yl)cyclohexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 173104684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).