N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C16H16N4O2 — CID 86665076

IUPACN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H16N4O2/c17-15(19-22)11-5-7-14(8-6-11)18-16(21)20-9-12-3-1-2-4-13(12)10-20/h1-8,22H,9-10H2,(H2,17,19)(H,18,21)
InChIKeyCOKLQBANTLGVSC-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.33
Rot. Bonds2

About N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 86665076) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID86665076
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESN/C(=N/O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H16N4O2/c17-15(19-22)11-5-7-14(8-6-11)18-16(21)20-9-12-3-1-2-4-13(12)10-20/h1-8,22H,9-10H2,(H2,17,19)(H,18,21)
InChIKeyCOKLQBANTLGVSC-UHFFFAOYSA-N
XLogP2.33
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.33
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]pyrrolidine-1-carboxamide
CID 79161552
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163310
N-(4-formylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 86665079
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopropanecarboxamide
CID 6219246
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-(4-cyclohexylphenyl)-1,3-dihydroisoindole-2-carboxamide;ethane
CID 176960927
4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate
CID 86633660
N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573235
2,6-dihydroxy-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107690793
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 86665076) is N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is N/C(=N/O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is COKLQBANTLGVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-15(19-22)11-5-7-14(8-6-11)18-16(21)20-9-12-3-1-2-4-13(12)10-20/h1-8,22H,9-10H2,(H2,17,19)(H,18,21).
What are the key properties of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 86665076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).