2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile

C23H20ClN5O — CID 129228098

IUPAC2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cc3)cc2)nc2ccc(NCC#N)cc21
InChIInChI=1S/C23H20ClN5O/c1-29-22-14-18(26-13-12-25)6-11-21(22)28-23(29)27-15-16-2-7-19(8-3-16)30-20-9-4-17(24)5-10-20/h2-11,14,26H,13,15H2,1H3,(H,27,28)
InChIKeyCGCFHHRGXZJWAZ-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.57
Rot. Bonds7

About 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile

2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile (PubChem CID 129228098) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile
PubChem CID129228098
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile
SMILESCn1c(NCc2ccc(Oc3ccc(Cl)cc3)cc2)nc2ccc(NCC#N)cc21
InChIInChI=1S/C23H20ClN5O/c1-29-22-14-18(26-13-12-25)6-11-21(22)28-23(29)27-15-16-2-7-19(8-3-16)30-20-9-4-17(24)5-10-20/h2-11,14,26H,13,15H2,1H3,(H,27,28)
InChIKeyCGCFHHRGXZJWAZ-UHFFFAOYSA-N
XLogP5.57
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile?
The IUPAC name of 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile (CID 129228098) is 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile?
The canonical SMILES for 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile is Cn1c(NCc2ccc(Oc3ccc(Cl)cc3)cc2)nc2ccc(NCC#N)cc21.
What is the InChIKey of 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile?
The InChIKey is CGCFHHRGXZJWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-29-22-14-18(26-13-12-25)6-11-21(22)28-23(29)27-15-16-2-7-19(8-3-16)30-20-9-4-17(24)5-10-20/h2-11,14,26H,13,15H2,1H3,(H,27,28).
What are the key properties of 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile?
2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile has a molecular weight of 417.90 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(4-chlorophenoxy)phenyl]methylamino]-3-methylbenzimidazol-5-yl]amino]acetonitrile is sourced from PubChem (CID 129228098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).