N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide

C12H15N5O — CID 140983077

IUPACN-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CC=NC2)cn1
InChIInChI=1S/C12H15N5O/c13-11(14)10-2-1-8(5-16-10)6-17-12(18)9-3-4-15-7-9/h1-2,4-5,9H,3,6-7H2,(H3,13,14)(H,17,18)
InChIKeyHSKFDDBBDHSLSJ-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.07
Rot. Bonds4

About N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide

N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide (PubChem CID 140983077) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
PubChem CID140983077
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC NameN-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CC=NC2)cn1
InChIInChI=1S/C12H15N5O/c13-11(14)10-2-1-8(5-16-10)6-17-12(18)9-3-4-15-7-9/h1-2,4-5,9H,3,6-7H2,(H3,13,14)(H,17,18)
InChIKeyHSKFDDBBDHSLSJ-UHFFFAOYSA-N
XLogP0.07
TPSA104.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 140983072
5-[(cyclopent-3-ene-1-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81099202
5-[[(3-aminocyclopentanecarbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099375
(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153287193
2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride
CID 67729893
2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
CID 57025784
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 63005233
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119853598
5-[(cyclopentylamino)methyl]pyridine-2-carboxamide
CID 115685055
5-cyclohexylpyridine-2-carboximidamide;hydrochloride
CID 53485023
5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]pyridine-2-carboximidamide
CID 159073575
5-[2-(2-bromophenyl)sulfonylethyl]pyridine-2-carboximidamide
CID 57267518

Frequently Asked Questions

What is the IUPAC name of N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide (CID 140983077) is N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CC=NC2)cn1.
What is the InChIKey of N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
The InChIKey is HSKFDDBBDHSLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c13-11(14)10-2-1-8(5-16-10)6-17-12(18)9-3-4-15-7-9/h1-2,4-5,9H,3,6-7H2,(H3,13,14)(H,17,18).
What are the key properties of N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide?
N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide has a molecular weight of 245.29 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 140983077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).