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

C24H28N4O3 — CID 126468377

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide
SMILESC=CCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21
InChIInChI=1S/C24H28N4O3/c1-2-13-28-20-6-4-3-5-19(20)26-24(28)27-14-10-18(11-15-27)23(31)25-12-9-17-7-8-21(29)22(30)16-17/h2-8,16,18,29-30H,1,9-15H2,(H,25,31)
InChIKeyBVJJEBSMVIQRKP-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.21
Rot. Bonds7

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

N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide (PubChem CID 126468377) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide
PubChem CID126468377
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide
SMILESC=CCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21
InChIInChI=1S/C24H28N4O3/c1-2-13-28-20-6-4-3-5-19(20)26-24(28)27-14-10-18(11-15-27)23(31)25-12-9-17-7-8-21(29)22(30)16-17/h2-8,16,18,29-30H,1,9-15H2,(H,25,31)
InChIKeyBVJJEBSMVIQRKP-UHFFFAOYSA-N
XLogP3.21
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Desmethylastemizole
CID 155805
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
(S)-N-((1-(2-amino-2-oxoethyl)-1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11526885
(S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-N-((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11548007
(S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-N-((1-(cyclopropylmethyl)-1H-benzo[d]imidazol-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11584813
(S)-N-((1-allyl-1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11642336
1-[(4-Hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 11259244
CID 137051928
CID 137051928
4-(4-Aminoimidazo[1,2-a]quinoxalin-1-yl)benzene-1,2-diol
CID 137051938
3-(3,4-dihydroxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
CID 135463688
(4-benzylpiperidine-1-yl)-[5(6)-hydroxy-1H-benzimidazol-2-yl]-methanone
CID 135967902
N-[4-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]cyclohexyl]acetamide
CID 155513971

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide (CID 126468377) is N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide is C=CCn1c(N2CCC(C(=O)NCCc3ccc(O)c(O)c3)CC2)nc2ccccc21.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide?
The InChIKey is BVJJEBSMVIQRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-13-28-20-6-4-3-5-19(20)26-24(28)27-14-10-18(11-15-27)23(31)25-12-9-17-7-8-21(29)22(30)16-17/h2-8,16,18,29-30H,1,9-15H2,(H,25,31).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-1-(1-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.21, 7 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-prop-2-enylbenzimidazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 126468377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).