4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide

C21H31N3O — CID 90941713

IUPAC4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(CN2CCCN3C=CCC32)cc1
InChIInChI=1S/C21H31N3O/c1-2-3-4-5-13-22-21(25)19-11-9-18(10-12-19)17-24-16-7-15-23-14-6-8-20(23)24/h6,9-12,14,20H,2-5,7-8,13,15-17H2,1H3,(H,22,25)
InChIKeyGBMMCFDQDNAAFL-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.75
Rot. Bonds8

About 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide

4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide (PubChem CID 90941713) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide.

Molecular Properties

Compound Name4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide
PubChem CID90941713
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(CN2CCCN3C=CCC32)cc1
InChIInChI=1S/C21H31N3O/c1-2-3-4-5-13-22-21(25)19-11-9-18(10-12-19)17-24-16-7-15-23-14-6-8-20(23)24/h6,9-12,14,20H,2-5,7-8,13,15-17H2,1H3,(H,22,25)
InChIKeyGBMMCFDQDNAAFL-UHFFFAOYSA-N
XLogP3.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
CID 131885807
CID 131885807
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639538
N-pentyl-4-propylbenzamide
CID 70894308
4-pentyl-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
CID 23090890
N-decyl-4-hydroxybenzamide
CID 15277871
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-[2-[2-[[4-[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]-4-oxobutyl]amino]ethyl-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]benzamide
CID 147919932

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide?
The IUPAC name of 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide (CID 90941713) is 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide.
What is the SMILES notation for 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide?
The canonical SMILES for 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide is CCCCCCNC(=O)c1ccc(CN2CCCN3C=CCC32)cc1.
What is the InChIKey of 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide?
The InChIKey is GBMMCFDQDNAAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-2-3-4-5-13-22-21(25)19-11-9-18(10-12-19)17-24-16-7-15-23-14-6-8-20(23)24/h6,9-12,14,20H,2-5,7-8,13,15-17H2,1H3,(H,22,25).
What are the key properties of 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide?
4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide has a molecular weight of 341.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)-N-hexylbenzamide is sourced from PubChem (CID 90941713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).