N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide

C17H31N5O — CID 50967581

IUPACN-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide
SMILESCc1nc(CCC(=O)N(CCN2CCCCCC2)C(C)C)n[nH]1
InChIInChI=1S/C17H31N5O/c1-14(2)22(13-12-21-10-6-4-5-7-11-21)17(23)9-8-16-18-15(3)19-20-16/h14H,4-13H2,1-3H3,(H,18,19,20)
InChIKeyOMIQJUGUYQBRLB-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.16
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide

N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide (PubChem CID 50967581) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide
PubChem CID50967581
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide
SMILESCc1nc(CCC(=O)N(CCN2CCCCCC2)C(C)C)n[nH]1
InChIInChI=1S/C17H31N5O/c1-14(2)22(13-12-21-10-6-4-5-7-11-21)17(23)9-8-16-18-15(3)19-20-16/h14H,4-13H2,1-3H3,(H,18,19,20)
InChIKeyOMIQJUGUYQBRLB-UHFFFAOYSA-N
XLogP2.16
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide (CID 50967581) is N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide is Cc1nc(CCC(=O)N(CCN2CCCCCC2)C(C)C)n[nH]1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide?
The InChIKey is OMIQJUGUYQBRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-14(2)22(13-12-21-10-6-4-5-7-11-21)17(23)9-8-16-18-15(3)19-20-16/h14H,4-13H2,1-3H3,(H,18,19,20).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide?
N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide has a molecular weight of 321.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 50967581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).