3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C19H21N5O — CID 95969130

IUPAC3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESC[C@H](NC(=O)N(C)Cc1ccncc1)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C19H21N5O/c1-15(17-4-3-5-18(12-17)24-11-10-21-14-24)22-19(25)23(2)13-16-6-8-20-9-7-16/h3-12,14-15H,13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyXUGZUIWGZQPCTP-HNNXBMFYSA-N
MW335.41 g/mol
LogP3.17
Rot. Bonds5

About 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 95969130) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID95969130
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESC[C@H](NC(=O)N(C)Cc1ccncc1)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C19H21N5O/c1-15(17-4-3-5-18(12-17)24-11-10-21-14-24)22-19(25)23(2)13-16-6-8-20-9-7-16/h3-12,14-15H,13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyXUGZUIWGZQPCTP-HNNXBMFYSA-N
XLogP3.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide
CID 175743937
4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid
CID 122004350
1-ethyl-3-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95969128
1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
CID 86999519
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid
CID 135366002
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid
CID 135366005
3-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51935240
[4-[[[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]amino]methyl]phenyl]methanol
CID 99858451
1-(3-imidazol-1-ylphenyl)ethanol
CID 50973411
1-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 95782892
(3R)-3-(dimethylamino)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 95969150

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 95969130) is 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is C[C@H](NC(=O)N(C)Cc1ccncc1)c1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is XUGZUIWGZQPCTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-15(17-4-3-5-18(12-17)24-11-10-21-14-24)22-19(25)23(2)13-16-6-8-20-9-7-16/h3-12,14-15H,13H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 335.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 95969130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).