(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

C13H18N4O — CID 124583849

IUPAC(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C13H18N4O/c14-12(15)10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-11/h3-6,11,16H,1-2,7-8H2,(H3,14,15)(H,17,18)/t11-/m1/s1
InChIKeyCWRDDYBZNYVLJA-LLVKDONJSA-N
MW246.31 g/mol
LogP0.34
Rot. Bonds4

About (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 124583849) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID124583849
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C13H18N4O/c14-12(15)10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-11/h3-6,11,16H,1-2,7-8H2,(H3,14,15)(H,17,18)/t11-/m1/s1
InChIKeyCWRDDYBZNYVLJA-LLVKDONJSA-N
XLogP0.34
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.34
H-Bond Donors ≤ 54
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

N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
N-[3-[[2-(4-carbamimidoylphenyl)acetyl]amino]propyl]pyrrolidine-2-carboxamide
CID 57180477
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
CID 44587316
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
(2S)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 22691434
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
N-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82132903
N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 43094683
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 124583849) is (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H]2CCCN2)cc1.
What is the InChIKey of (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is CWRDDYBZNYVLJA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N4O/c14-12(15)10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-11/h3-6,11,16H,1-2,7-8H2,(H3,14,15)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124583849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).