3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C17H22FN3O2 — CID 119742025

IUPAC3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2/c18-13-5-3-10(4-6-13)16(22)20-7-8-21-17(23)14-11-1-2-12(9-11)15(14)19/h3-6,11-12,14-15H,1-2,7-9,19H2,(H,20,22)(H,21,23)
InChIKeyPQJVEAHESKQBLX-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.05
Rot. Bonds5

About 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119742025) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119742025
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O2/c18-13-5-3-10(4-6-13)16(22)20-7-8-21-17(23)14-11-1-2-12(9-11)15(14)19/h3-6,11-12,14-15H,1-2,7-9,19H2,(H,20,22)(H,21,23)
InChIKeyPQJVEAHESKQBLX-UHFFFAOYSA-N
XLogP1.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119704115
3-amino-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119704114
3-amino-N-[(4-fluorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119675800
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119765632
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119765631
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119862615
N-[2-[(4-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 46103850
3-amino-N-[4-(ethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119714116
3-amino-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119726164
3-amino-N-[4-(prop-2-enylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119740941
3-amino-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119827836
N-[3-[(3-aminocyclohexanecarbonyl)amino]propyl]-4-fluorobenzamide;hydrochloride
CID 119782980

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 119742025) is 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide is NC1C2CCC(C2)C1C(=O)NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PQJVEAHESKQBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-13-5-3-10(4-6-13)16(22)20-7-8-21-17(23)14-11-1-2-12(9-11)15(14)19/h3-6,11-12,14-15H,1-2,7-9,19H2,(H,20,22)(H,21,23).
What are the key properties of 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119742025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).