N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine

C22H26Cl2N4 — CID 10173252

IUPACN-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine
SMILESCCn1c(NCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C22H26Cl2N4/c1-2-28-21-6-4-3-5-20(21)26-22(28)25-14-16-9-11-27(12-10-16)15-17-7-8-18(23)19(24)13-17/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,25,26)
InChIKeyJWTOHKNFPYBRNQ-UHFFFAOYSA-N
MW417.38 g/mol
LogP5.69
Rot. Bonds6

About N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine

N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine (PubChem CID 10173252) has the molecular formula C22H26Cl2N4 and a molecular weight of 417.38 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine
PubChem CID10173252
Molecular FormulaC22H26Cl2N4
Molecular Weight417.38 g/mol
Exact Mass416.15
IUPAC NameN-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine
SMILESCCn1c(NCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C22H26Cl2N4/c1-2-28-21-6-4-3-5-20(21)26-22(28)25-14-16-9-11-27(12-10-16)15-17-7-8-18(23)19(24)13-17/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,25,26)
InChIKeyJWTOHKNFPYBRNQ-UHFFFAOYSA-N
XLogP5.69
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine?
The IUPAC name of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine (CID 10173252) is N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine.
What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine?
The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine is CCn1c(NCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21.
What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine?
The InChIKey is JWTOHKNFPYBRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4/c1-2-28-21-6-4-3-5-20(21)26-22(28)25-14-16-9-11-27(12-10-16)15-17-7-8-18(23)19(24)13-17/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,25,26).
What are the key properties of N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine?
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine has a molecular weight of 417.38 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethylbenzimidazol-2-amine is sourced from PubChem (CID 10173252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).