2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide

C23H25N5O2 — CID 175826586

IUPAC2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
SMILESCOc1ccc(C#CCc2nc3c(N4CCN(C)CC4)cccc3n2C(N)=O)cc1
InChIInChI=1S/C23H25N5O2/c1-26-13-15-27(16-14-26)19-6-4-7-20-22(19)25-21(28(20)23(24)29)8-3-5-17-9-11-18(30-2)12-10-17/h4,6-7,9-12H,8,13-16H2,1-2H3,(H2,24,29)
InChIKeySVEKXCBMSJNMGP-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.32
Rot. Bonds3

About 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide

2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide (PubChem CID 175826586) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
PubChem CID175826586
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
SMILESCOc1ccc(C#CCc2nc3c(N4CCN(C)CC4)cccc3n2C(N)=O)cc1
InChIInChI=1S/C23H25N5O2/c1-26-13-15-27(16-14-26)19-6-4-7-20-22(19)25-21(28(20)23(24)29)8-3-5-17-9-11-18(30-2)12-10-17/h4,6-7,9-12H,8,13-16H2,1-2H3,(H2,24,29)
InChIKeySVEKXCBMSJNMGP-UHFFFAOYSA-N
XLogP2.32
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopropylprop-2-ynyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826462
2-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826613
2-(3-methylbutyl)-4-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]benzimidazole-1-carboxamide
CID 175826587
4-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-2-(3-methylbutyl)benzimidazole-1-carboxamide
CID 175826611
2-(3-methylbutyl)-4-(4-methyl-3-oxopiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826544
2-chloro-N-(3-methylbutyl)-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide
CID 175826593
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4680043
ethyl 2-[1-(2-cyanoethyl)-4-piperidin-1-ylbenzimidazol-2-yl]acetate
CID 22625839
2-(4-methoxyphenyl)-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]acetamide
CID 113040242
(4-methoxyphenyl)-(4-quinolin-8-ylpiperazin-1-yl)methanone
CID 113079735
6-[4-(4-methoxyphenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 173099499
tert-butyl 2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 11855712

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide (CID 175826586) is 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide is COc1ccc(C#CCc2nc3c(N4CCN(C)CC4)cccc3n2C(N)=O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
The InChIKey is SVEKXCBMSJNMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-26-13-15-27(16-14-26)19-6-4-7-20-22(19)25-21(28(20)23(24)29)8-3-5-17-9-11-18(30-2)12-10-17/h4,6-7,9-12H,8,13-16H2,1-2H3,(H2,24,29).
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide?
2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxamide is sourced from PubChem (CID 175826586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).