4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide

C23H21N5O3 — CID 5143530

IUPAC4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC
InChIInChI=1S/C23H21N5O3/c1-3-4-11-31-19-10-9-15(12-20(19)30-2)22(29)26-21-16(13-24)14-28-18-8-6-5-7-17(18)25-23(28)27-21/h5-10,12,14H,3-4,11H2,1-2H3,(H,25,26,27,29)
InChIKeyTXUXUFPNOIVSMR-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.19
Rot. Bonds7

About 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide

4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide (PubChem CID 5143530) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide
PubChem CID5143530
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC
InChIInChI=1S/C23H21N5O3/c1-3-4-11-31-19-10-9-15(12-20(19)30-2)22(29)26-21-16(13-24)14-28-18-8-6-5-7-17(18)25-23(28)27-21/h5-10,12,14H,3-4,11H2,1-2H3,(H,25,26,27,29)
InChIKeyTXUXUFPNOIVSMR-UHFFFAOYSA-N
XLogP4.19
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3,4-dimethoxybenzamide
CID 3661535
5-chloro-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-2-methoxybenzamide
CID 14089473
N-(benzimidazol-1-yl)-4-butoxy-3-methoxybenzamide
CID 34328240
N-(1,3-benzothiazol-2-yl)-4-butoxy-3-methoxybenzamide
CID 8882733
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
4-butoxy-3-methoxy-N-(2-propoxyphenyl)benzamide
CID 26897955
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
3-methoxy-N'-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]-4-propoxybenzohydrazide
CID 24583651
4-butoxy-3-methoxy-N-quinolin-8-ylbenzamide
CID 26123508
N-[2-(1-hexylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 16976831
N-[3-(1-butylbenzimidazol-2-yl)propyl]-3,4-dimethoxybenzamide
CID 4688660
4-hexoxy-3-methoxy-N-pyridin-4-ylbenzamide
CID 60589873

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide?
The IUPAC name of 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide (CID 5143530) is 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide?
The canonical SMILES for 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide is CCCCOc1ccc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)cc1OC.
What is the InChIKey of 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide?
The InChIKey is TXUXUFPNOIVSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-3-4-11-31-19-10-9-15(12-20(19)30-2)22(29)26-21-16(13-24)14-28-18-8-6-5-7-17(18)25-23(28)27-21/h5-10,12,14H,3-4,11H2,1-2H3,(H,25,26,27,29).
What are the key properties of 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide?
4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide has a molecular weight of 415.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3-cyanopyrimido[1,2-a]benzimidazol-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 5143530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).