N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H21N3O2 — CID 76932736

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C16H21N3O2/c17-15(19-21)12-4-1-10(2-5-12)9-18-16(20)14-8-11-3-6-13(14)7-11/h1-2,4-5,11,13-14,21H,3,6-9H2,(H2,17,19)(H,18,20)
InChIKeyREGUQZHUVHCTAN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.83
Rot. Bonds4

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 76932736) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID76932736
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C16H21N3O2/c17-15(19-21)12-4-1-10(2-5-12)9-18-16(20)14-8-11-3-6-13(14)7-11/h1-2,4-5,11,13-14,21H,3,6-9H2,(H2,17,19)(H,18,20)
InChIKeyREGUQZHUVHCTAN-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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-carbamoylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124918
4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 43209946
(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 94506132
4-[(2-bicyclo[2.2.1]heptanylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77045520
(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376830
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76935561
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(N'-hydroxycarbamimidoyl)benzamide
CID 77017130
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
CID 76982070
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide
CID 77021604
N-(2-amino-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 10104138
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006
(1R,4S)-N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 165147917

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 76932736) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is NC(=NO)c1ccc(CNC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is REGUQZHUVHCTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-15(19-21)12-4-1-10(2-5-12)9-18-16(20)14-8-11-3-6-13(14)7-11/h1-2,4-5,11,13-14,21H,3,6-9H2,(H2,17,19)(H,18,20).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 76932736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).