N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide

C18H26N6O3 — CID 118783002

IUPACN-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(NC(=O)NCCCn2nc(C)nc2C)c1C
InChIInChI=1S/C18H26N6O3/c1-12-15(21-17(25)11-27-4)7-5-8-16(12)22-18(26)19-9-6-10-24-14(3)20-13(2)23-24/h5,7-8H,6,9-11H2,1-4H3,(H,21,25)(H2,19,22,26)
InChIKeyZXVBMVNCZQYNKZ-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.00
Rot. Bonds8

About N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide

N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide (PubChem CID 118783002) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
PubChem CID118783002
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC NameN-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(NC(=O)NCCCn2nc(C)nc2C)c1C
InChIInChI=1S/C18H26N6O3/c1-12-15(21-17(25)11-27-4)7-5-8-16(12)22-18(26)19-9-6-10-24-14(3)20-13(2)23-24/h5,7-8H,6,9-11H2,1-4H3,(H,21,25)(H2,19,22,26)
InChIKeyZXVBMVNCZQYNKZ-UHFFFAOYSA-N
XLogP2.00
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
CID 72885852
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 72911944
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
CID 72891236
1-(1,4-dimethyl-3-phenylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72910619
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 72889458
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72917481
2-methoxy-N-[2-methyl-3-[2-(N-methylanilino)ethylcarbamoylamino]phenyl]acetamide
CID 72888813
N-(2-aminophenyl)-4-(3,5-dimethyl-1,2,4-triazol-1-yl)butanamide
CID 61346705
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-fluoro-2-hydroxybenzamide
CID 91777209
(2S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethoxypropanamide
CID 126433222
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3,4-trimethoxybenzamide
CID 91785507
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea
CID 17264652

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide (CID 118783002) is N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1cccc(NC(=O)NCCCn2nc(C)nc2C)c1C.
What is the InChIKey of N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide?
The InChIKey is ZXVBMVNCZQYNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-12-15(21-17(25)11-27-4)7-5-8-16(12)22-18(26)19-9-6-10-24-14(3)20-13(2)23-24/h5,7-8H,6,9-11H2,1-4H3,(H,21,25)(H2,19,22,26).
What are the key properties of N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide?
N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide has a molecular weight of 374.45 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 118783002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).