3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C17H23BrClN3O2 — CID 119765631

IUPAC3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H22BrN3O2.ClH/c18-13-3-1-2-12(9-13)16(22)20-6-7-21-17(23)14-10-4-5-11(8-10)15(14)19;/h1-3,9-11,14-15H,4-8,19H2,(H,20,22)(H,21,23);1H
InChIKeyUMPCAPNUNBMJMF-UHFFFAOYSA-N
MW416.75 g/mol
LogP2.09
Rot. Bonds5

About 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119765631) has the molecular formula C17H23BrClN3O2 and a molecular weight of 416.75 g/mol. Its IUPAC name is 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119765631
Molecular FormulaC17H23BrClN3O2
Molecular Weight416.75 g/mol
Exact Mass415.07
IUPAC Name3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H22BrN3O2.ClH/c18-13-3-1-2-12(9-13)16(22)20-6-7-21-17(23)14-10-4-5-11(8-10)15(14)19;/h1-3,9-11,14-15H,4-8,19H2,(H,20,22)(H,21,23);1H
InChIKeyUMPCAPNUNBMJMF-UHFFFAOYSA-N
XLogP2.09
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.75
LogP ≤ 52.09
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-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119765632
3-amino-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119704114
3-amino-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119704115
N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide
CID 119765634
3-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119742025
3-amino-N-[3-(3-ethoxypropylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119717787
3-amino-N-[(3-carbamoylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119719919
3-amino-N-[2-(3-methylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119745498
3-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119764222
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
3-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119831762
3-amino-N-(2-naphthalen-1-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119722507

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119765631) is 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is Cl.NC1C2CCC(C2)C1C(=O)NCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is UMPCAPNUNBMJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2.ClH/c18-13-3-1-2-12(9-13)16(22)20-6-7-21-17(23)14-10-4-5-11(8-10)15(14)19;/h1-3,9-11,14-15H,4-8,19H2,(H,20,22)(H,21,23);1H.
What are the key properties of 3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[2-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 416.75 g/mol, XLogP of 2.09, 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-[(3-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119765631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).