3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine

C19H38N4 — CID 173199011

IUPAC3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine
SMILESC=CCC(C=C)(NCN1CCCCC1)N(C)CCN(CC)CC
InChIInChI=1S/C19H38N4/c1-6-13-19(7-2,20-18-23-14-11-10-12-15-23)21(5)16-17-22(8-3)9-4/h6-7,20H,1-2,8-18H2,3-5H3
InChIKeyDNQDLRVTTKAUQY-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.75
Rot. Bonds12

About 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine

3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine (PubChem CID 173199011) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine.

Molecular Properties

Compound Name3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine
PubChem CID173199011
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC Name3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine
SMILESC=CCC(C=C)(NCN1CCCCC1)N(C)CCN(CC)CC
InChIInChI=1S/C19H38N4/c1-6-13-19(7-2,20-18-23-14-11-10-12-15-23)21(5)16-17-22(8-3)9-4/h6-7,20H,1-2,8-18H2,3-5H3
InChIKeyDNQDLRVTTKAUQY-UHFFFAOYSA-N
XLogP2.75
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine?
The IUPAC name of 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine (CID 173199011) is 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine.
What is the SMILES notation for 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine?
The canonical SMILES for 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine is C=CCC(C=C)(NCN1CCCCC1)N(C)CCN(CC)CC.
What is the InChIKey of 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine?
The InChIKey is DNQDLRVTTKAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4/c1-6-13-19(7-2,20-18-23-14-11-10-12-15-23)21(5)16-17-22(8-3)9-4/h6-7,20H,1-2,8-18H2,3-5H3.
What are the key properties of 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine?
3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine has a molecular weight of 322.54 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-[2-(diethylamino)ethyl]-3-N'-methyl-3-N-(piperidin-1-ylmethyl)hexa-1,5-diene-3,3-diamine is sourced from PubChem (CID 173199011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).