N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide

C12H16N4O2 — CID 79161552

IUPACN-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC(=NO)c1ccc(NC(=O)N2CCCC2)cc1
InChIInChI=1S/C12H16N4O2/c13-11(15-18)9-3-5-10(6-4-9)14-12(17)16-7-1-2-8-16/h3-6,18H,1-2,7-8H2,(H2,13,15)(H,14,17)
InChIKeyPOEGNCHIOPYAJZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.41
Rot. Bonds2

About N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide

N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 79161552) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID79161552
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
SMILESNC(=NO)c1ccc(NC(=O)N2CCCC2)cc1
InChIInChI=1S/C12H16N4O2/c13-11(15-18)9-3-5-10(6-4-9)14-12(17)16-7-1-2-8-16/h3-6,18H,1-2,7-8H2,(H2,13,15)(H,14,17)
InChIKeyPOEGNCHIOPYAJZ-UHFFFAOYSA-N
XLogP1.41
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163310
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 86665076
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]piperidine-1-carboxamide
CID 79155365
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopropanecarboxamide
CID 6219246
N-[4-(dimethylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 47198823
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161528
4-[2-(azocan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77000979
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-hydroxybenzenecarboximidamide
CID 77001717

Frequently Asked Questions

What is the IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide (CID 79161552) is N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide is NC(=NO)c1ccc(NC(=O)N2CCCC2)cc1.
What is the InChIKey of N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is POEGNCHIOPYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-11(15-18)9-3-5-10(6-4-9)14-12(17)16-7-1-2-8-16/h3-6,18H,1-2,7-8H2,(H2,13,15)(H,14,17).
What are the key properties of N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide?
N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 248.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 79161552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).