N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

C20H29N7O2 — CID 111700501

IUPACN-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C20H29N7O2/c1-3-18-26-24-14-27(18)10-9-22-20(21-2)23-13-15-6-4-7-16(12-15)25-19(28)17-8-5-11-29-17/h4,6-7,12,14,17H,3,5,8-11,13H2,1-2H3,(H,25,28)(H2,21,22,23)
InChIKeyQVLWRQVTVGBONB-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.32
Rot. Bonds8

About N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111700501) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111700501
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC NameN-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C20H29N7O2/c1-3-18-26-24-14-27(18)10-9-22-20(21-2)23-13-15-6-4-7-16(12-15)25-19(28)17-8-5-11-29-17/h4,6-7,12,14,17H,3,5,8-11,13H2,1-2H3,(H,25,28)(H2,21,22,23)
InChIKeyQVLWRQVTVGBONB-UHFFFAOYSA-N
XLogP1.32
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111699327
N-[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111415174
N-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111636384
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111386668
N-[3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111209089
N-[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111372537
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111341154
N-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111846552
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110968246
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111181859

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111700501) is N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is CCc1nncn1CCN/C(=N\C)NCc1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is QVLWRQVTVGBONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-3-18-26-24-14-27(18)10-9-22-20(21-2)23-13-15-6-4-7-16(12-15)25-19(28)17-8-5-11-29-17/h4,6-7,12,14,17H,3,5,8-11,13H2,1-2H3,(H,25,28)(H2,21,22,23).
What are the key properties of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111700501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).