N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine

C19H29N5O — CID 71928268

IUPACN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCOc2ccccc2)C1
InChIInChI=1S/C19H29N5O/c1-4-24-16(2)20-21-19(24)15-22(3)17-10-11-23(14-17)12-13-25-18-8-6-5-7-9-18/h5-9,17H,4,10-15H2,1-3H3
InChIKeyALDLHKDDTMZPEM-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.19
Rot. Bonds8

About N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine

N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine (PubChem CID 71928268) has the molecular formula C19H29N5O and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine
PubChem CID71928268
Molecular FormulaC19H29N5O
Molecular Weight343.47 g/mol
Exact Mass343.24
IUPAC NameN-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine
SMILESCCn1c(C)nnc1CN(C)C1CCN(CCOc2ccccc2)C1
InChIInChI=1S/C19H29N5O/c1-4-24-16(2)20-21-19(24)15-22(3)17-10-11-23(14-17)12-13-25-18-8-6-5-7-9-18/h5-9,17H,4,10-15H2,1-3H3
InChIKeyALDLHKDDTMZPEM-UHFFFAOYSA-N
XLogP2.19
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine?
The IUPAC name of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine (CID 71928268) is N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine?
The canonical SMILES for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine is CCn1c(C)nnc1CN(C)C1CCN(CCOc2ccccc2)C1.
What is the InChIKey of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine?
The InChIKey is ALDLHKDDTMZPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-4-24-16(2)20-21-19(24)15-22(3)17-10-11-23(14-17)12-13-25-18-8-6-5-7-9-18/h5-9,17H,4,10-15H2,1-3H3.
What are the key properties of N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine?
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine has a molecular weight of 343.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(2-phenoxyethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71928268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).