N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine

C28H37Cl2N5O — CID 142635220

IUPACN-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine
SMILESCCOCCn1c(NC2CCN(CCN3CCC(c4ccc(Cl)c(Cl)c4)C3)CC2)nc2ccccc21
InChIInChI=1S/C28H37Cl2N5O/c1-2-36-18-17-35-27-6-4-3-5-26(27)32-28(35)31-23-10-13-33(14-11-23)15-16-34-12-9-22(20-34)21-7-8-24(29)25(30)19-21/h3-8,19,22-23H,2,9-18,20H2,1H3,(H,31,32)
InChIKeyHTHIEQMAMZYKFF-UHFFFAOYSA-N
MW530.54 g/mol
LogP5.75
Rot. Bonds10

About N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine

N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine (PubChem CID 142635220) has the molecular formula C28H37Cl2N5O and a molecular weight of 530.54 g/mol. Its IUPAC name is N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine
PubChem CID142635220
Molecular FormulaC28H37Cl2N5O
Molecular Weight530.54 g/mol
Exact Mass529.24
IUPAC NameN-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine
SMILESCCOCCn1c(NC2CCN(CCN3CCC(c4ccc(Cl)c(Cl)c4)C3)CC2)nc2ccccc21
InChIInChI=1S/C28H37Cl2N5O/c1-2-36-18-17-35-27-6-4-3-5-26(27)32-28(35)31-23-10-13-33(14-11-23)15-16-34-12-9-22(20-34)21-7-8-24(29)25(30)19-21/h3-8,19,22-23H,2,9-18,20H2,1H3,(H,31,32)
InChIKeyHTHIEQMAMZYKFF-UHFFFAOYSA-N
XLogP5.75
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 54077960
3-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]propan-1-ol
CID 121452091
N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109569
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
CID 54356769
3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile
CID 54131742
N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109748
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891548
[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone
CID 162547883
[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-(4-fluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl] methanesulfonate
CID 139816580
4-[[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649347
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine?
The IUPAC name of N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine (CID 142635220) is N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine.
What is the SMILES notation for N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine?
The canonical SMILES for N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine is CCOCCn1c(NC2CCN(CCN3CCC(c4ccc(Cl)c(Cl)c4)C3)CC2)nc2ccccc21.
What is the InChIKey of N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine?
The InChIKey is HTHIEQMAMZYKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N5O/c1-2-36-18-17-35-27-6-4-3-5-26(27)32-28(35)31-23-10-13-33(14-11-23)15-16-34-12-9-22(20-34)21-7-8-24(29)25(30)19-21/h3-8,19,22-23H,2,9-18,20H2,1H3,(H,31,32).
What are the key properties of N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine?
N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine has a molecular weight of 530.54 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]-1-(2-ethoxyethyl)benzimidazol-2-amine is sourced from PubChem (CID 142635220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).