N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide

C16H21N3O2 — CID 107800886

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1cccc(NC(=O)C2C3CCCCC32)c1/C(N)=N/O
InChIInChI=1S/C16H21N3O2/c1-9-5-4-8-12(13(9)15(17)19-21)18-16(20)14-10-6-2-3-7-11(10)14/h4-5,8,10-11,14,21H,2-3,6-7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyZNDIZDKMXLHILZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds3

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 107800886) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID107800886
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCc1cccc(NC(=O)C2C3CCCCC32)c1/C(N)=N/O
InChIInChI=1S/C16H21N3O2/c1-9-5-4-8-12(13(9)15(17)19-21)18-16(20)14-10-6-2-3-7-11(10)14/h4-5,8,10-11,14,21H,2-3,6-7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyZNDIZDKMXLHILZ-UHFFFAOYSA-N
XLogP2.46
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.46
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

(1R,6S)-N-(2-methylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 796671
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107800827
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107800881
(1R,6R)-N-[5-[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]naphthalen-1-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99646705
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylpiperidine-1-carboxamide
CID 107800956
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-(2-cyano-3-methylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 114003196
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-methoxyacetamide
CID 107800785
1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
CID 107800954
N'-hydroxy-2,6-dimethylbenzenecarboximidamide
CID 6299742

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide (CID 107800886) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide is Cc1cccc(NC(=O)C2C3CCCCC32)c1/C(N)=N/O.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is ZNDIZDKMXLHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-5-4-8-12(13(9)15(17)19-21)18-16(20)14-10-6-2-3-7-11(10)14/h4-5,8,10-11,14,21H,2-3,6-7H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 107800886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).