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

C13H20Cl2N4O — CID 18424074

IUPACN-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2)cc1
InChIInChI=1S/C13H18N4O.2ClH/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);2*1H
InChIKeyFTNYTRVTCWPEJR-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.18
Rot. Bonds4

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

N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 18424074) has the molecular formula C13H20Cl2N4O and a molecular weight of 319.24 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID18424074
Molecular FormulaC13H20Cl2N4O
Molecular Weight319.24 g/mol
Exact Mass318.10
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2)cc1
InChIInChI=1S/C13H18N4O.2ClH/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);2*1H
InChIKeyFTNYTRVTCWPEJR-UHFFFAOYSA-N
XLogP1.18
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.18
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

(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
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
N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263305
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
N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119302796
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 18424074) is N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is FTNYTRVTCWPEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O.2ClH/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);2*1H.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride?
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 319.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 18424074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).