propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate

C17H24FN3O2 — CID 4647403

IUPACpropan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate
SMILESCC(C)O/C(=N\CCN1CCCC1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24FN3O2/c1-13(2)23-17(19-9-12-21-10-3-4-11-21)20-16(22)14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20,22)
InChIKeyKVCJTFPTJAGONJ-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.43
Rot. Bonds5

About propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate

propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate (PubChem CID 4647403) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate.

Molecular Properties

Compound Namepropan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate
PubChem CID4647403
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Namepropan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate
SMILESCC(C)O/C(=N\CCN1CCCC1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H24FN3O2/c1-13(2)23-17(19-9-12-21-10-3-4-11-21)20-16(22)14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20,22)
InChIKeyKVCJTFPTJAGONJ-UHFFFAOYSA-N
XLogP2.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate 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

2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 42665461
4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510
2-methylpropyl N-(4-fluorobenzoyl)-N'-(3-methoxypropyl)carbamimidate
CID 7360519
2-methoxyethyl N-(3-methoxybenzoyl)-N'-(2-piperidin-1-ylethyl)carbamimidate
CID 7338693
propan-2-yl N'-[2-(dimethylamino)ethyl]-N-(4-methoxybenzoyl)carbamimidate
CID 7482397
ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7412384
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819648
4-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 34797820
4-fluoro-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzamide
CID 29200089
N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50820095
methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
CID 50819477
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate?
The IUPAC name of propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate (CID 4647403) is propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate.
What is the SMILES notation for propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate?
The canonical SMILES for propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate is CC(C)O/C(=N\CCN1CCCC1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate?
The InChIKey is KVCJTFPTJAGONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-13(2)23-17(19-9-12-21-10-3-4-11-21)20-16(22)14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20,22).
What are the key properties of propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate?
propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate has a molecular weight of 321.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ylethyl)carbamimidate is sourced from PubChem (CID 4647403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).