N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide

C16H21N3O2 — CID 77017130

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NCC2CC3CCC2C3)cc1
InChIInChI=1S/C16H21N3O2/c17-15(19-21)11-3-5-12(6-4-11)16(20)18-9-14-8-10-1-2-13(14)7-10/h3-6,10,13-14,21H,1-2,7-9H2,(H2,17,19)(H,18,20)
InChIKeyBUTUSZIDFLJYFW-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.95
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide

N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide (PubChem CID 77017130) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide
PubChem CID77017130
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NCC2CC3CCC2C3)cc1
InChIInChI=1S/C16H21N3O2/c17-15(19-21)11-3-5-12(6-4-11)16(20)18-9-14-8-10-1-2-13(14)7-10/h3-6,10,13-14,21H,1-2,7-9H2,(H2,17,19)(H,18,20)
InChIKeyBUTUSZIDFLJYFW-UHFFFAOYSA-N
XLogP1.95
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.95
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-(2-bicyclo[2.2.1]heptanylmethyl)-4-(chloromethyl)benzamide
CID 63683122
1-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]benzene-1,3-dicarboxamide
CID 98155306
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-hydroxy-3-methylbenzamide
CID 103956855
4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414832
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76932736
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzamide
CID 104782928
N-(2-bicyclo[2.2.1]heptanylmethyl)-3,4,5-triethoxybenzamide
CID 60618253
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 98755984
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]thiophene-2-carboxamide
CID 98153739
4-[(2-bicyclo[2.2.1]heptanylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77045520
N-(2-bicyclo[2.2.1]heptanylmethyl)-3,6-dichloropyridazine-4-carboxamide
CID 114038502
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-methylcyclopentyl)methyl]acetamide
CID 107420165

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide (CID 77017130) is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide is NC(=NO)c1ccc(C(=O)NCC2CC3CCC2C3)cc1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide?
The InChIKey is BUTUSZIDFLJYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-15(19-21)11-3-5-12(6-4-11)16(20)18-9-14-8-10-1-2-13(14)7-10/h3-6,10,13-14,21H,1-2,7-9H2,(H2,17,19)(H,18,20).
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide?
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide has a molecular weight of 287.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide is sourced from PubChem (CID 77017130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).