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

C21H26N6O — CID 55484925

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCc1ccccc1CN(C)C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H26N6O/c1-16(17-8-10-20(11-9-17)27-15-22-14-24-27)25-21(28)23-12-18-6-4-5-7-19(18)13-26(2)3/h4-11,14-16H,12-13H2,1-3H3,(H2,23,25,28)
InChIKeyCVVMHMXOFTUQPA-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.89
Rot. Bonds7

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

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 55484925) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID55484925
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCc1ccccc1CN(C)C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H26N6O/c1-16(17-8-10-20(11-9-17)27-15-22-14-24-27)25-21(28)23-12-18-6-4-5-7-19(18)13-26(2)3/h4-11,14-16H,12-13H2,1-3H3,(H2,23,25,28)
InChIKeyCVVMHMXOFTUQPA-UHFFFAOYSA-N
XLogP2.89
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[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

1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94016952
2-naphthalen-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582783
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111478749
1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 78871257
1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111504113
1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 112806218
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
1-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 51199191
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-thiophen-2-yl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 32966489
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 74231995

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 55484925) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(NC(=O)NCc1ccccc1CN(C)C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is CVVMHMXOFTUQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16(17-8-10-20(11-9-17)27-15-22-14-24-27)25-21(28)23-12-18-6-4-5-7-19(18)13-26(2)3/h4-11,14-16H,12-13H2,1-3H3,(H2,23,25,28).
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 378.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 55484925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).