2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide

C21H23BrFN5O3 — CID 23931787

IUPAC2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
SMILESNCCNC(=O)C1N(C(=O)Nc2cccc(F)c2)CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C21H23BrFN5O3/c22-15-5-1-4-14(12-15)20(30)27-10-3-11-28(19(27)18(29)25-9-8-24)21(31)26-17-7-2-6-16(23)13-17/h1-2,4-7,12-13,19H,3,8-11,24H2,(H,25,29)(H,26,31)
InChIKeySGSYXVRGIBXKKC-UHFFFAOYSA-N
MW492.35 g/mol
LogP2.37
Rot. Bonds5

About 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide

2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide (PubChem CID 23931787) has the molecular formula C21H23BrFN5O3 and a molecular weight of 492.35 g/mol. Its IUPAC name is 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
PubChem CID23931787
Molecular FormulaC21H23BrFN5O3
Molecular Weight492.35 g/mol
Exact Mass491.10
IUPAC Name2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
SMILESNCCNC(=O)C1N(C(=O)Nc2cccc(F)c2)CCCN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C21H23BrFN5O3/c22-15-5-1-4-14(12-15)20(30)27-10-3-11-28(19(27)18(29)25-9-8-24)21(31)26-17-7-2-6-16(23)13-17/h1-2,4-7,12-13,19H,3,8-11,24H2,(H,25,29)(H,26,31)
InChIKeySGSYXVRGIBXKKC-UHFFFAOYSA-N
XLogP2.37
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-(3-fluorobenzoyl)imidazolidine-1,2-dicarboxamide
CID 23910151
2-N-(2-aminoethyl)-1-N-(3-bromophenyl)-3-N-(3-fluorophenyl)-1,3-diazinane-1,2,3-tricarboxamide
CID 23988623
2-N-(2-aminoethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
CID 23939516
N-(2-aminoethyl)-1-(3-bromobenzoyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
CID 23884474
2-N-(2-aminoethyl)-3-(4-fluorobenzoyl)-1-N-(4-fluorophenyl)imidazolidine-1,2-dicarboxamide
CID 23995498
N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
CID 23909512
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
CID 23762658
2-N-(2-aminoethyl)-1-N-(3-methylphenyl)-3-(pyridine-3-carbonyl)imidazolidine-1,2-dicarboxamide
CID 23908107
3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23884670
N-(2-aminoethyl)-1-benzoyl-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23770863
2-N-(2-aminoethyl)-1-N-(3-fluorophenyl)-3-naphthalen-2-ylsulfonylimidazolidine-1,2-dicarboxamide
CID 23764422
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-fluorobenzoyl)-1-N-(4-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23735131

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
The IUPAC name of 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide (CID 23931787) is 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
The canonical SMILES for 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide is NCCNC(=O)C1N(C(=O)Nc2cccc(F)c2)CCCN1C(=O)c1cccc(Br)c1.
What is the InChIKey of 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
The InChIKey is SGSYXVRGIBXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN5O3/c22-15-5-1-4-14(12-15)20(30)27-10-3-11-28(19(27)18(29)25-9-8-24)21(31)26-17-7-2-6-16(23)13-17/h1-2,4-7,12-13,19H,3,8-11,24H2,(H,25,29)(H,26,31).
What are the key properties of 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide?
2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide has a molecular weight of 492.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide is sourced from PubChem (CID 23931787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).