3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea

C20H24ClN5O3 — CID 169080843

IUPAC3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)NCc1cccc2[nH]c(NC(C)(CO)c3cccc(Cl)c3)nc12
InChIInChI=1S/C20H24ClN5O3/c1-20(12-27,14-7-5-8-15(21)10-14)25-18-23-16-9-4-6-13(17(16)24-18)11-22-19(28)26(2)29-3/h4-10,27H,11-12H2,1-3H3,(H,22,28)(H2,23,24,25)
InChIKeyVLCKMRPCWMPIAQ-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.24
Rot. Bonds7

About 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea

3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea (PubChem CID 169080843) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea
PubChem CID169080843
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)NCc1cccc2[nH]c(NC(C)(CO)c3cccc(Cl)c3)nc12
InChIInChI=1S/C20H24ClN5O3/c1-20(12-27,14-7-5-8-15(21)10-14)25-18-23-16-9-4-6-13(17(16)24-18)11-22-19(28)26(2)29-3/h4-10,27H,11-12H2,1-3H3,(H,22,28)(H2,23,24,25)
InChIKeyVLCKMRPCWMPIAQ-UHFFFAOYSA-N
XLogP3.24
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[(dimethylcarbamoylamino)methyl]-5-fluoro-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 169080889
1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
CID 174058314
5-(3-chlorophenyl)-5-[[4-[(2-imino-4-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2,2-dimethylhexanoic acid
CID 175520857
2-[[4-[(2-imino-4,5-dimethyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 170537495
2-(5-chloro-2-fluorophenyl)-2-[[4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]propan-1-ol
CID 170537511
N-[2-(3-chlorophenyl)propan-2-yl]-4-[(2-imino-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-amine
CID 170537574
[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
CID 176654422
5-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-[[4-[(2-oxo-1H-imidazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]hexanoic acid
CID 175520840
[2-[[4-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]-1H-benzimidazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
CID 170537572
methyl N-(4-ethyl-1H-benzimidazol-2-yl)carbamate
CID 69017528
N'-[2-(3-chlorophenyl)-2-methoxypropyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 90600151
N-[2-(3-chlorophenyl)-2-methoxypropyl]-1H-indole-2-carboxamide
CID 90599873

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea (CID 169080843) is 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea is CON(C)C(=O)NCc1cccc2[nH]c(NC(C)(CO)c3cccc(Cl)c3)nc12.
What is the InChIKey of 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea?
The InChIKey is VLCKMRPCWMPIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-20(12-27,14-7-5-8-15(21)10-14)25-18-23-16-9-4-6-13(17(16)24-18)11-22-19(28)26(2)29-3/h4-10,27H,11-12H2,1-3H3,(H,22,28)(H2,23,24,25).
What are the key properties of 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea?
3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea has a molecular weight of 417.90 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-1H-benzimidazol-4-yl]methyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 169080843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).