3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide

C26H33N5O2 — CID 10366360

IUPAC3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide
SMILESCCCCCNC(=O)Nc1c(C)cccc1C(=O)NCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H33N5O2/c1-4-5-9-15-28-26(33)30-23-19(2)11-10-14-22(23)25(32)27-16-17-31-18-29-24(20(31)3)21-12-7-6-8-13-21/h6-8,10-14,18H,4-5,9,15-17H2,1-3H3,(H,27,32)(H2,28,30,33)
InChIKeyUPFLNSFJZFPMHI-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.91
Rot. Bonds10

About 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide

3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide (PubChem CID 10366360) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide
PubChem CID10366360
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide
SMILESCCCCCNC(=O)Nc1c(C)cccc1C(=O)NCCn1cnc(-c2ccccc2)c1C
InChIInChI=1S/C26H33N5O2/c1-4-5-9-15-28-26(33)30-23-19(2)11-10-14-22(23)25(32)27-16-17-31-18-29-24(20(31)3)21-12-7-6-8-13-21/h6-8,10-14,18H,4-5,9,15-17H2,1-3H3,(H,27,32)(H2,28,30,33)
InChIKeyUPFLNSFJZFPMHI-UHFFFAOYSA-N
XLogP4.91
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Alosetron
CID 2099
N-{3-[4-(3-Azido-phenyl)-5-pyridin-4-yl-imidazol-1-yl]-propyl}-4-iodo-benzamide
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2-[2-(1-Methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-4(3h)-quinazolinone
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1H-Benzoimidazole-4-carboxylic acid ((S)-4-ethyl-1-methyl-piperidin-3-yl)-amide
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3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]-N-[2-(propanoylamino)ethyl]propanamide
CID 122203596
N-[2-[3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanoylamino]ethyl]-2,3-ditritiopropanamide
CID 137633582
2-[(1-methylcyclopropyl)amino]-3-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
CID 155521123
2-[(1-methylcyclopropyl)amino]-3-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
CID 155529692
2-(tert-butylamino)-3-[1-(1-methylimidazol-4-yl)ethyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
CID 155529807

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide?
The IUPAC name of 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide (CID 10366360) is 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide.
What is the SMILES notation for 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide?
The canonical SMILES for 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide is CCCCCNC(=O)Nc1c(C)cccc1C(=O)NCCn1cnc(-c2ccccc2)c1C.
What is the InChIKey of 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide?
The InChIKey is UPFLNSFJZFPMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-4-5-9-15-28-26(33)30-23-19(2)11-10-14-22(23)25(32)27-16-17-31-18-29-24(20(31)3)21-12-7-6-8-13-21/h6-8,10-14,18H,4-5,9,15-17H2,1-3H3,(H,27,32)(H2,28,30,33).
What are the key properties of 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide?
3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide has a molecular weight of 447.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(5-methyl-4-phenylimidazol-1-yl)ethyl]-2-(pentylcarbamoylamino)benzamide is sourced from PubChem (CID 10366360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).