4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide

C18H21N5 — CID 59617177

IUPAC4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2CCC(c3ccc(/C(N)=N/[H])cc3)N2[2H])cc1
InChIInChI=1S/C18H21N5/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-8,15-16,23H,9-10H2,(H3,19,20)(H3,21,22)/i/hD
InChIKeyTVJCMDXHZFYKDO-DYCDLGHISA-N
MW308.41 g/mol
LogP2.42
Rot. Bonds4

About 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide

4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide (PubChem CID 59617177) has the molecular formula C18H21N5 and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide
PubChem CID59617177
Molecular FormulaC18H21N5
Molecular Weight308.41 g/mol
Exact Mass308.19
IUPAC Name4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2CCC(c3ccc(/C(N)=N/[H])cc3)N2[2H])cc1
InChIInChI=1S/C18H21N5/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-8,15-16,23H,9-10H2,(H3,19,20)(H3,21,22)/i/hD
InChIKeyTVJCMDXHZFYKDO-DYCDLGHISA-N
XLogP2.42
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamimidoylphenyl)-2,3-dihydro-1H-indole-6-carboximidamide
CID 90124150
4-aminobenzenecarboximidamide;ethane
CID 142339418
4-fluorobenzenecarboximidamide;hydroiodide
CID 68780775
acetic acid;4-(1,3-dioxolan-2-yl)benzenecarboximidamide
CID 53487554
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
4-(1-piperidin-4-ylpiperazin-2-yl)benzenecarboximidamide
CID 70058101
4-(cyclohexylamino)benzenecarboximidamide
CID 54550444
4-ethanimidoylbenzenecarboximidamide
CID 148687988
4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide
CID 67236457
4-[[cycloheptyl(methyl)amino]methyl]benzenecarboximidamide
CID 43614126
benzenecarboximidamide;sulfane
CID 172701796
4-methylphosphanylbenzenecarboximidamide
CID 156750976

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide (CID 59617177) is 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2CCC(c3ccc(/C(N)=N/[H])cc3)N2[2H])cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide?
The InChIKey is TVJCMDXHZFYKDO-DYCDLGHISA-N. The full InChI is InChI=1S/C18H21N5/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-8,15-16,23H,9-10H2,(H3,19,20)(H3,21,22)/i/hD.
What are the key properties of 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide?
4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide has a molecular weight of 308.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)-1-deuteriopyrrolidin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 59617177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).