4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile

C22H22BrClN4O2 — CID 134186693

IUPAC4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC(c1ccc(Cl)cc1)c1c(C(O)O)nc(Br)n1C(C)C
InChIInChI=1S/C22H22BrClN4O2/c1-12(2)28-20(19(21(29)30)27-22(28)23)18(15-5-7-16(24)8-6-15)26-17-9-4-14(11-25)10-13(17)3/h4-10,12,18,21,26,29-30H,1-3H3
InChIKeyVJBIDJRZIAEBHZ-UHFFFAOYSA-N
MW489.80 g/mol
LogP5.24
Rot. Bonds6

About 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile

4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile (PubChem CID 134186693) has the molecular formula C22H22BrClN4O2 and a molecular weight of 489.80 g/mol. Its IUPAC name is 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile
PubChem CID134186693
Molecular FormulaC22H22BrClN4O2
Molecular Weight489.80 g/mol
Exact Mass488.06
IUPAC Name4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC(c1ccc(Cl)cc1)c1c(C(O)O)nc(Br)n1C(C)C
InChIInChI=1S/C22H22BrClN4O2/c1-12(2)28-20(19(21(29)30)27-22(28)23)18(15-5-7-16(24)8-6-15)26-17-9-4-14(11-25)10-13(17)3/h4-10,12,18,21,26,29-30H,1-3H3
InChIKeyVJBIDJRZIAEBHZ-UHFFFAOYSA-N
XLogP5.24
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[1-(4-chlorophenyl)-2-(4-cyano-2-methylphenyl)ethyl]-1-propan-2-ylimidazole-4-carboxylic acid
CID 159620655
4-[1-(4-chloro-2-methylanilino)ethyl]benzonitrile
CID 43111374
ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 138657312
4-(1-aminopropan-2-ylamino)-3-methylbenzonitrile
CID 63733387
6-(4-chloro-2-methylanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850278
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
CID 61472529
4-(3-chloro-4-methylanilino)-3-methylbenzonitrile
CID 55195164
4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 142416614
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
CID 143974855

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile?
The IUPAC name of 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile (CID 134186693) is 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1NC(c1ccc(Cl)cc1)c1c(C(O)O)nc(Br)n1C(C)C.
What is the InChIKey of 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile?
The InChIKey is VJBIDJRZIAEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O2/c1-12(2)28-20(19(21(29)30)27-22(28)23)18(15-5-7-16(24)8-6-15)26-17-9-4-14(11-25)10-13(17)3/h4-10,12,18,21,26,29-30H,1-3H3.
What are the key properties of 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile?
4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile has a molecular weight of 489.80 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-bromo-5-(dihydroxymethyl)-3-propan-2-ylimidazol-4-yl]-(4-chlorophenyl)methyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 134186693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).