1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C21H33N7O — CID 56509528

IUPAC1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)NCCCCN1CCN(C)CC1
InChIInChI=1S/C21H33N7O/c1-18(19-6-8-20(9-7-19)28-17-22-16-24-28)26(3)21(29)23-10-4-5-11-27-14-12-25(2)13-15-27/h6-9,16-18H,4-5,10-15H2,1-3H3,(H,23,29)
InChIKeyNHCUTXNMHSFNMD-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.00
Rot. Bonds8

About 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 56509528) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID56509528
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)NCCCCN1CCN(C)CC1
InChIInChI=1S/C21H33N7O/c1-18(19-6-8-20(9-7-19)28-17-22-16-24-28)26(3)21(29)23-10-4-5-11-27-14-12-25(2)13-15-27/h6-9,16-18H,4-5,10-15H2,1-3H3,(H,23,29)
InChIKeyNHCUTXNMHSFNMD-UHFFFAOYSA-N
XLogP2.00
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
3-[(2S)-1-methoxypropan-2-yl]-1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94173481
3-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 24616051
dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium
CID 9098357
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 30751994
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 92817985
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 8820417
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 56509528) is 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)NCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is NHCUTXNMHSFNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-18(19-6-8-20(9-7-19)28-17-22-16-24-28)26(3)21(29)23-10-4-5-11-27-14-12-25(2)13-15-27/h6-9,16-18H,4-5,10-15H2,1-3H3,(H,23,29).
What are the key properties of 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 399.54 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 56509528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).