(2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide

C24H39N5 — CID 121266282

IUPAC(2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N=C(/CC)[C@@H]1CCCN1/C(N)=N/[H])c1ccc(CCCCCCCC)c(C)c1
InChIInChI=1S/C24H39N5/c1-4-6-7-8-9-10-12-19-14-15-20(17-18(19)3)23(25)28-21(5-2)22-13-11-16-29(22)24(26)27/h14-15,17,22,25H,4-13,16H2,1-3H3,(H3,26,27)/b25-23-,28-21+/t22-/m0/s1
InChIKeyDZOLXGUVIFDKTH-HQKAIFDGSA-N
MW397.61 g/mol
LogP5.43
Rot. Bonds10

About (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide

(2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 121266282) has the molecular formula C24H39N5 and a molecular weight of 397.61 g/mol. Its IUPAC name is (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide
PubChem CID121266282
Molecular FormulaC24H39N5
Molecular Weight397.61 g/mol
Exact Mass397.32
IUPAC Name(2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N=C(/CC)[C@@H]1CCCN1/C(N)=N/[H])c1ccc(CCCCCCCC)c(C)c1
InChIInChI=1S/C24H39N5/c1-4-6-7-8-9-10-12-19-14-15-20(17-18(19)3)23(25)28-21(5-2)22-13-11-16-29(22)24(26)27/h14-15,17,22,25H,4-13,16H2,1-3H3,(H3,26,27)/b25-23-,28-21+/t22-/m0/s1
InChIKeyDZOLXGUVIFDKTH-HQKAIFDGSA-N
XLogP5.43
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide (CID 121266282) is (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N=C(/CC)[C@@H]1CCCN1/C(N)=N/[H])c1ccc(CCCCCCCC)c(C)c1.
What is the InChIKey of (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is DZOLXGUVIFDKTH-HQKAIFDGSA-N. The full InChI is InChI=1S/C24H39N5/c1-4-6-7-8-9-10-12-19-14-15-20(17-18(19)3)23(25)28-21(5-2)22-13-11-16-29(22)24(26)27/h14-15,17,22,25H,4-13,16H2,1-3H3,(H3,26,27)/b25-23-,28-21+/t22-/m0/s1.
What are the key properties of (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide?
(2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 397.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[C-ethyl-N-(3-methyl-4-octylbenzenecarboximidoyl)carbonimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 121266282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).