N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide

C17H23N3O2 — CID 7308851

IUPACN-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
SMILESCCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C17H23N3O2/c1-3-4-8-16(21)20-19-12(2)14-6-5-7-15(11-14)18-17(22)13-9-10-13/h5-7,11,13H,3-4,8-10H2,1-2H3,(H,18,22)(H,20,21)/b19-12+
InChIKeyBKMIDWLXVPBRTF-XDHOZWIPSA-N
MW301.39 g/mol
LogP3.07
Rot. Bonds7

About N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide

N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide (PubChem CID 7308851) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
PubChem CID7308851
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
SMILESCCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C17H23N3O2/c1-3-4-8-16(21)20-19-12(2)14-6-5-7-15(11-14)18-17(22)13-9-10-13/h5-7,11,13H,3-4,8-10H2,1-2H3,(H,18,22)(H,20,21)/b19-12+
InChIKeyBKMIDWLXVPBRTF-XDHOZWIPSA-N
XLogP3.07
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide (CID 7308851) is N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide is CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is BKMIDWLXVPBRTF-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-4-8-16(21)20-19-12(2)14-6-5-7-15(11-14)18-17(22)13-9-10-13/h5-7,11,13H,3-4,8-10H2,1-2H3,(H,18,22)(H,20,21)/b19-12+.
What are the key properties of N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide?
N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 7308851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).