3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea

C18H27N5O — CID 125439891

IUPAC3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
SMILESCc1ccc([C@@H](CNC(=O)N(C)CCn2ccnc2)N(C)C)cc1
InChIInChI=1S/C18H27N5O/c1-15-5-7-16(8-6-15)17(21(2)3)13-20-18(24)22(4)11-12-23-10-9-19-14-23/h5-10,14,17H,11-13H2,1-4H3,(H,20,24)/t17-/m1/s1
InChIKeyAWFOVZMORVSWDR-QGZVFWFLSA-N
MW329.45 g/mol
LogP2.14
Rot. Bonds7

About 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea

3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea (PubChem CID 125439891) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
PubChem CID125439891
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
SMILESCc1ccc([C@@H](CNC(=O)N(C)CCn2ccnc2)N(C)C)cc1
InChIInChI=1S/C18H27N5O/c1-15-5-7-16(8-6-15)17(21(2)3)13-20-18(24)22(4)11-12-23-10-9-19-14-23/h5-10,14,17H,11-13H2,1-4H3,(H,20,24)/t17-/m1/s1
InChIKeyAWFOVZMORVSWDR-QGZVFWFLSA-N
XLogP2.14
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-imidazol-1-ylethyl)-3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methylurea
CID 126433948
3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,1-diethylurea
CID 60597801
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea
CID 125440857
3-(2,6-dimethyl-4-pyridinyl)-1-(2-imidazol-1-ylethyl)-1-methylurea
CID 167968519
formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
CID 154909155
1-(3-imidazol-1-ylpropyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 71915368
2-amino-2-(4-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N-methylacetamide
CID 166270569
2-amino-N-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669271
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 47082065
1-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]urea
CID 94871793
2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
CID 54925615
1-(2-imidazol-1-ylethyl)-1-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 119067663

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
The IUPAC name of 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea (CID 125439891) is 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea.
What is the SMILES notation for 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
The canonical SMILES for 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea is Cc1ccc([C@@H](CNC(=O)N(C)CCn2ccnc2)N(C)C)cc1.
What is the InChIKey of 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
The InChIKey is AWFOVZMORVSWDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N5O/c1-15-5-7-16(8-6-15)17(21(2)3)13-20-18(24)22(4)11-12-23-10-9-19-14-23/h5-10,14,17H,11-13H2,1-4H3,(H,20,24)/t17-/m1/s1.
What are the key properties of 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea has a molecular weight of 329.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea is sourced from PubChem (CID 125439891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).