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

C19H35N5O — CID 46998110

IUPACN-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide
SMILESCc1nc(C)n(CC(C)C(=O)N(CCN2CCCCCC2)C(C)C)n1
InChIInChI=1S/C19H35N5O/c1-15(2)23(13-12-22-10-8-6-7-9-11-22)19(25)16(3)14-24-18(5)20-17(4)21-24/h15-16H,6-14H2,1-5H3
InChIKeyDMEIMTQRDOJDRS-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.64
Rot. Bonds7

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

N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide (PubChem CID 46998110) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide
PubChem CID46998110
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide
SMILESCc1nc(C)n(CC(C)C(=O)N(CCN2CCCCCC2)C(C)C)n1
InChIInChI=1S/C19H35N5O/c1-15(2)23(13-12-22-10-8-6-7-9-11-22)19(25)16(3)14-24-18(5)20-17(4)21-24/h15-16H,6-14H2,1-5H3
InChIKeyDMEIMTQRDOJDRS-UHFFFAOYSA-N
XLogP2.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide (CID 46998110) is N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide is Cc1nc(C)n(CC(C)C(=O)N(CCN2CCCCCC2)C(C)C)n1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is DMEIMTQRDOJDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O/c1-15(2)23(13-12-22-10-8-6-7-9-11-22)19(25)16(3)14-24-18(5)20-17(4)21-24/h15-16H,6-14H2,1-5H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide?
N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 349.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 46998110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).