1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea

C17H24N4O3 — CID 94122784

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)N[C@@H](C)Cn2ccnc2)c1OC
InChIInChI=1S/C17H24N4O3/c1-13(10-21-9-8-18-12-21)19-17(22)20(2)11-14-6-5-7-15(23-3)16(14)24-4/h5-9,12-13H,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyQTXOKXWENZJQHH-ZDUSSCGKSA-N
MW332.40 g/mol
LogP2.13
Rot. Bonds7

About 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea

1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea (PubChem CID 94122784) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
PubChem CID94122784
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)N[C@@H](C)Cn2ccnc2)c1OC
InChIInChI=1S/C17H24N4O3/c1-13(10-21-9-8-18-12-21)19-17(22)20(2)11-14-6-5-7-15(23-3)16(14)24-4/h5-9,12-13H,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyQTXOKXWENZJQHH-ZDUSSCGKSA-N
XLogP2.13
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(1-imidazol-1-ylpropan-2-yl)-1-methylurea
CID 47253391
3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methyl-1-(2-naphthalen-1-ylethyl)urea
CID 95334652
1-[(5-chlorothiophen-2-yl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
CID 94122892
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-imidazol-1-ylpropan-2-yl)-1-methylurea
CID 53499224
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 95383507
1-[(2-ethoxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2S)-1-(6-methyl-2-pyridinyl)propan-2-yl]urea
CID 126448880
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 79024645
1-[(2S)-1-imidazol-1-ylpropan-2-yl]-3-[2-(2-methylpropoxy)phenyl]urea
CID 94166237
1-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]urea
CID 95135852
2-[4-(aminomethyl)phenyl]-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 63588905
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxy-N-methylpyridine-2-carboxamide
CID 171676146
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea (CID 94122784) is 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea is COc1cccc(CN(C)C(=O)N[C@@H](C)Cn2ccnc2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
The InChIKey is QTXOKXWENZJQHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-13(10-21-9-8-18-12-21)19-17(22)20(2)11-14-6-5-7-15(23-3)16(14)24-4/h5-9,12-13H,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea has a molecular weight of 332.40 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea is sourced from PubChem (CID 94122784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).