N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine

C16H29N5 — CID 50971220

IUPACN-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C16H29N5/c1-5-21(11-13(2)3)12-16-19-18-15(20(16)4)10-14-6-8-17-9-7-14/h14,17H,2,5-12H2,1,3-4H3
InChIKeyPXEFWVRRJZYHRY-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.76
Rot. Bonds7

About N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine

N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine (PubChem CID 50971220) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
PubChem CID50971220
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC NameN-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1nnc(CC2CCNCC2)n1C
InChIInChI=1S/C16H29N5/c1-5-21(11-13(2)3)12-16-19-18-15(20(16)4)10-14-6-8-17-9-7-14/h14,17H,2,5-12H2,1,3-4H3
InChIKeyPXEFWVRRJZYHRY-UHFFFAOYSA-N
XLogP1.76
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine (CID 50971220) is N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine is C=C(C)CN(CC)Cc1nnc(CC2CCNCC2)n1C.
What is the InChIKey of N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
The InChIKey is PXEFWVRRJZYHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-5-21(11-13(2)3)12-16-19-18-15(20(16)4)10-14-6-8-17-9-7-14/h14,17H,2,5-12H2,1,3-4H3.
What are the key properties of N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine?
N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine has a molecular weight of 291.44 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-N-[[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 50971220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).