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

C30H43N5O — CID 139816593

IUPACN-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine
SMILESCCOCCN(c1nc2ccccc2[nH]1)C1CCCCN1C(C)C1NCCC1c1ccc(C)c(C)c1
InChIInChI=1S/C30H43N5O/c1-5-36-19-18-35(30-32-26-10-6-7-11-27(26)33-30)28-12-8-9-17-34(28)23(4)29-25(15-16-31-29)24-14-13-21(2)22(3)20-24/h6-7,10-11,13-14,20,23,25,28-29,31H,5,8-9,12,15-19H2,1-4H3,(H,32,33)
InChIKeyVQKALVCBQDKFCT-UHFFFAOYSA-N
MW489.71 g/mol
LogP5.37
Rot. Bonds9

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

N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine (PubChem CID 139816593) has the molecular formula C30H43N5O and a molecular weight of 489.71 g/mol. Its IUPAC name is N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine
PubChem CID139816593
Molecular FormulaC30H43N5O
Molecular Weight489.71 g/mol
Exact Mass489.35
IUPAC NameN-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine
SMILESCCOCCN(c1nc2ccccc2[nH]1)C1CCCCN1C(C)C1NCCC1c1ccc(C)c(C)c1
InChIInChI=1S/C30H43N5O/c1-5-36-19-18-35(30-32-26-10-6-7-11-27(26)33-30)28-12-8-9-17-34(28)23(4)29-25(15-16-31-29)24-14-13-21(2)22(3)20-24/h6-7,10-11,13-14,20,23,25,28-29,31H,5,8-9,12,15-19H2,1-4H3,(H,32,33)
InChIKeyVQKALVCBQDKFCT-UHFFFAOYSA-N
XLogP5.37
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine (CID 139816593) is N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine is CCOCCN(c1nc2ccccc2[nH]1)C1CCCCN1C(C)C1NCCC1c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine?
The InChIKey is VQKALVCBQDKFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O/c1-5-36-19-18-35(30-32-26-10-6-7-11-27(26)33-30)28-12-8-9-17-34(28)23(4)29-25(15-16-31-29)24-14-13-21(2)22(3)20-24/h6-7,10-11,13-14,20,23,25,28-29,31H,5,8-9,12,15-19H2,1-4H3,(H,32,33).
What are the key properties of N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine?
N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine has a molecular weight of 489.71 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 139816593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).