N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine

C26H33ClN6 — CID 153290741

IUPACN'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine
SMILESCCc1cc(Cn2c(NCCN)nc3c(-c4c(C)nn(C)c4C)c(C)c(C)cc32)ccc1Cl
InChIInChI=1S/C26H33ClN6/c1-7-20-13-19(8-9-21(20)27)14-33-22-12-15(2)16(3)23(24-17(4)31-32(6)18(24)5)25(22)30-26(33)29-11-10-28/h8-9,12-13H,7,10-11,14,28H2,1-6H3,(H,29,30)
InChIKeyKGMWDGNKGKSSSD-UHFFFAOYSA-N
MW465.05 g/mol
LogP5.31
Rot. Bonds7

About N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine

N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine (PubChem CID 153290741) has the molecular formula C26H33ClN6 and a molecular weight of 465.05 g/mol. Its IUPAC name is N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine
PubChem CID153290741
Molecular FormulaC26H33ClN6
Molecular Weight465.05 g/mol
Exact Mass464.25
IUPAC NameN'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine
SMILESCCc1cc(Cn2c(NCCN)nc3c(-c4c(C)nn(C)c4C)c(C)c(C)cc32)ccc1Cl
InChIInChI=1S/C26H33ClN6/c1-7-20-13-19(8-9-21(20)27)14-33-22-12-15(2)16(3)23(24-17(4)31-32(6)18(24)5)25(22)30-26(33)29-11-10-28/h8-9,12-13H,7,10-11,14,28H2,1-6H3,(H,29,30)
InChIKeyKGMWDGNKGKSSSD-UHFFFAOYSA-N
XLogP5.31
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.05
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine (CID 153290741) is N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine is CCc1cc(Cn2c(NCCN)nc3c(-c4c(C)nn(C)c4C)c(C)c(C)cc32)ccc1Cl.
What is the InChIKey of N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine?
The InChIKey is KGMWDGNKGKSSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6/c1-7-20-13-19(8-9-21(20)27)14-33-22-12-15(2)16(3)23(24-17(4)31-32(6)18(24)5)25(22)30-26(33)29-11-10-28/h8-9,12-13H,7,10-11,14,28H2,1-6H3,(H,29,30).
What are the key properties of N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine?
N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine has a molecular weight of 465.05 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(4-chloro-3-ethylphenyl)methyl]-5,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)benzimidazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 153290741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).