1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea

C19H25N7O2 — CID 97444438

IUPAC1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOCCCn1cnnc1[C@H](C)NC(=O)Nc1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C19H25N7O2/c1-12-13(2)22-17-10-15(6-7-16(17)21-12)24-19(27)23-14(3)18-25-20-11-26(18)8-5-9-28-4/h6-7,10-11,14H,5,8-9H2,1-4H3,(H2,23,24,27)/t14-/m0/s1
InChIKeyQZJZKWKFFNGLSB-AWEZNQCLSA-N
MW383.46 g/mol
LogP2.76
Rot. Bonds7

About 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea

1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 97444438) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID97444438
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCOCCCn1cnnc1[C@H](C)NC(=O)Nc1ccc2nc(C)c(C)nc2c1
InChIInChI=1S/C19H25N7O2/c1-12-13(2)22-17-10-15(6-7-16(17)21-12)24-19(27)23-14(3)18-25-20-11-26(18)8-5-9-28-4/h6-7,10-11,14H,5,8-9H2,1-4H3,(H2,23,24,27)/t14-/m0/s1
InChIKeyQZJZKWKFFNGLSB-AWEZNQCLSA-N
XLogP2.76
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]carbamoylamino]-4-methylphenyl]acetamide
CID 97433614
1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 72899413
N-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 97454387
N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]thiomorpholine-4-carboxamide
CID 122562432
3-fluoro-N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 77086569
1-cyclopropyl-N-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172665681
4,4-difluoro-N-[(1R)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]piperidine-1-carboxamide
CID 125436477
1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 124750057
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
CID 124757879
4-(cyclobutanecarbonylamino)-N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 95120085
3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 125437887
1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 72931004

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 97444438) is 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea is COCCCn1cnnc1[C@H](C)NC(=O)Nc1ccc2nc(C)c(C)nc2c1.
What is the InChIKey of 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is QZJZKWKFFNGLSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-12-13(2)22-17-10-15(6-7-16(17)21-12)24-19(27)23-14(3)18-25-20-11-26(18)8-5-9-28-4/h6-7,10-11,14H,5,8-9H2,1-4H3,(H2,23,24,27)/t14-/m0/s1.
What are the key properties of 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea?
1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 383.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylquinoxalin-6-yl)-3-[(1S)-1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 97444438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).