N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine

C17H34N6 — CID 50963833

IUPACN',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCN(C)Cc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C17H34N6/c1-5-23(6-2)12-11-21(3)14-17-20-19-16(22(17)4)13-15-7-9-18-10-8-15/h15,18H,5-14H2,1-4H3
InChIKeyLDHNPUNRYIYGQT-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.13
Rot. Bonds9

About N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine (PubChem CID 50963833) has the molecular formula C17H34N6 and a molecular weight of 322.50 g/mol. Its IUPAC name is N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine
PubChem CID50963833
Molecular FormulaC17H34N6
Molecular Weight322.50 g/mol
Exact Mass322.28
IUPAC NameN',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCN(C)Cc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C17H34N6/c1-5-23(6-2)12-11-21(3)14-17-20-19-16(22(17)4)13-15-7-9-18-10-8-15/h15,18H,5-14H2,1-4H3
InChIKeyLDHNPUNRYIYGQT-UHFFFAOYSA-N
XLogP1.13
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine (CID 50963833) is N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine is CCN(CC)CCN(C)Cc1nnc(CC2CCNCC2)n1C.
What is the InChIKey of N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine?
The InChIKey is LDHNPUNRYIYGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6/c1-5-23(6-2)12-11-21(3)14-17-20-19-16(22(17)4)13-15-7-9-18-10-8-15/h15,18H,5-14H2,1-4H3.
What are the key properties of N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 322.50 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 50963833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).