N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide

C16H22BrN3O2 — CID 119765634

IUPACN-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide
SMILESNC1CCCC(C(=O)NCCNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrN3O2/c17-13-5-1-3-11(9-13)15(21)19-7-8-20-16(22)12-4-2-6-14(18)10-12/h1,3,5,9,12,14H,2,4,6-8,10,18H2,(H,19,21)(H,20,22)
InChIKeyIGQBPGUTOWYVLS-UHFFFAOYSA-N
MW368.28 g/mol
LogP1.81
Rot. Bonds5

About N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide

N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide (PubChem CID 119765634) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide
PubChem CID119765634
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC NameN-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide
SMILESNC1CCCC(C(=O)NCCNC(=O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrN3O2/c17-13-5-1-3-11(9-13)15(21)19-7-8-20-16(22)12-4-2-6-14(18)10-12/h1,3,5,9,12,14H,2,4,6-8,10,18H2,(H,19,21)(H,20,22)
InChIKeyIGQBPGUTOWYVLS-UHFFFAOYSA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.81
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-bromobenzoyl)amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119765631
3-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786274
3-bromo-N-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111094178
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
N-[3-[(3-aminocyclopentanecarbonyl)amino]propyl]-3-fluorobenzamide;hydrochloride
CID 119783278
N-[3-[(3-aminocyclohexanecarbonyl)amino]propyl]-4-fluorobenzamide;hydrochloride
CID 119782980
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119687746
3-[[(3-aminocyclohexanecarbonyl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride
CID 119722813
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
3-amino-N-[(4-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 63041803
3-amino-N-[(4-bromo-2-chlorophenyl)methyl]cyclohexane-1-carboxamide
CID 119753669

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide (CID 119765634) is N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide is NC1CCCC(C(=O)NCCNC(=O)c2cccc(Br)c2)C1.
What is the InChIKey of N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide?
The InChIKey is IGQBPGUTOWYVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c17-13-5-1-3-11(9-13)15(21)19-7-8-20-16(22)12-4-2-6-14(18)10-12/h1,3,5,9,12,14H,2,4,6-8,10,18H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide?
N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide has a molecular weight of 368.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]-3-bromobenzamide is sourced from PubChem (CID 119765634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).