N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C18H25N5O2 — CID 75468454

IUPACN-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCCOc1ccc(CNC(=O)N2CCC(c3ncn[nH]3)CC2)cc1C
InChIInChI=1S/C18H25N5O2/c1-3-25-16-5-4-14(10-13(16)2)11-19-18(24)23-8-6-15(7-9-23)17-20-12-21-22-17/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyKWRKDIVPZLTOOR-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.60
Rot. Bonds5

About N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 75468454) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID75468454
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCCOc1ccc(CNC(=O)N2CCC(c3ncn[nH]3)CC2)cc1C
InChIInChI=1S/C18H25N5O2/c1-3-25-16-5-4-14(10-13(16)2)11-19-18(24)23-8-6-15(7-9-23)17-20-12-21-22-17/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyKWRKDIVPZLTOOR-UHFFFAOYSA-N
XLogP2.60
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 75468454) is N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is CCOc1ccc(CNC(=O)N2CCC(c3ncn[nH]3)CC2)cc1C.
What is the InChIKey of N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is KWRKDIVPZLTOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-25-16-5-4-14(10-13(16)2)11-19-18(24)23-8-6-15(7-9-23)17-20-12-21-22-17/h4-5,10,12,15H,3,6-9,11H2,1-2H3,(H,19,24)(H,20,21,22).
What are the key properties of N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 75468454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).