N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide

C23H28N4O3 — CID 16672539

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide
SMILESCCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21
InChIInChI=1S/C23H28N4O3/c1-2-27-19-6-4-3-5-18(19)25-23(27)26-13-10-17(11-14-26)22(30)24-12-9-16-7-8-20(28)21(29)15-16/h3-8,15,17,28-29H,2,9-14H2,1H3,(H,24,30)
InChIKeyAYXUQIQSSKHINK-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.04
Rot. Bonds6

About N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide (PubChem CID 16672539) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide
PubChem CID16672539
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide
SMILESCCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21
InChIInChI=1S/C23H28N4O3/c1-2-27-19-6-4-3-5-18(19)25-23(27)26-13-10-17(11-14-26)22(30)24-12-9-16-7-8-20(28)21(29)15-16/h3-8,15,17,28-29H,2,9-14H2,1H3,(H,24,30)
InChIKeyAYXUQIQSSKHINK-UHFFFAOYSA-N
XLogP3.04
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide (CID 16672539) is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide is CCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide?
The InChIKey is AYXUQIQSSKHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-27-19-6-4-3-5-18(19)25-23(27)26-13-10-17(11-14-26)22(30)24-12-9-16-7-8-20(28)21(29)15-16/h3-8,15,17,28-29H,2,9-14H2,1H3,(H,24,30).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-ethylbenzimidazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16672539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).