N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H21N3O2 — CID 76935561

IUPACN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(C(N)=NO)cc1NC(=O)C1CC2CCC1C2
InChIInChI=1S/C16H21N3O2/c1-9-2-4-12(15(17)19-21)8-14(9)18-16(20)13-7-10-3-5-11(13)6-10/h2,4,8,10-11,13,21H,3,5-7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyUBEDQQIHHYEWKU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds3

About N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 76935561) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID76935561
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(C(N)=NO)cc1NC(=O)C1CC2CCC1C2
InChIInChI=1S/C16H21N3O2/c1-9-2-4-12(15(17)19-21)8-14(9)18-16(20)13-7-10-3-5-11(13)6-10/h2,4,8,10-11,13,21H,3,5-7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyUBEDQQIHHYEWKU-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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Frequently Asked Questions

What is the IUPAC name of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 76935561) is N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(C(N)=NO)cc1NC(=O)C1CC2CCC1C2.
What is the InChIKey of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UBEDQQIHHYEWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-2-4-12(15(17)19-21)8-14(9)18-16(20)13-7-10-3-5-11(13)6-10/h2,4,8,10-11,13,21H,3,5-7H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-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-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 76935561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).