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

C22H26N4O3 — CID 16669336

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide
SMILESCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21
InChIInChI=1S/C22H26N4O3/c1-25-18-5-3-2-4-17(18)24-22(25)26-12-9-16(10-13-26)21(29)23-11-8-15-6-7-19(27)20(28)14-15/h2-7,14,16,27-28H,8-13H2,1H3,(H,23,29)
InChIKeyXZQGVAFCUKTIRI-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.56
Rot. Bonds5

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide (PubChem CID 16669336) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide
PubChem CID16669336
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide
SMILESCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21
InChIInChI=1S/C22H26N4O3/c1-25-18-5-3-2-4-17(18)24-22(25)26-12-9-16(10-13-26)21(29)23-11-8-15-6-7-19(27)20(28)14-15/h2-7,14,16,27-28H,8-13H2,1H3,(H,23,29)
InChIKeyXZQGVAFCUKTIRI-UHFFFAOYSA-N
XLogP2.56
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.56
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-methylbenzimidazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide (CID 16669336) is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide is Cn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide?
The InChIKey is XZQGVAFCUKTIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-25-18-5-3-2-4-17(18)24-22(25)26-12-9-16(10-13-26)21(29)23-11-8-15-6-7-19(27)20(28)14-15/h2-7,14,16,27-28H,8-13H2,1H3,(H,23,29).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.56, 5 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-methylbenzimidazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16669336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).