N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide

C21H20Cl2F2N4O3 — CID 23904922

IUPACN-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide
SMILESNCCNC(=O)C1N(C(=O)c2cc(F)cc(F)c2)CCCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2F2N4O3/c22-13-2-3-16(17(23)10-13)21(32)29-7-1-6-28(19(29)18(30)27-5-4-26)20(31)12-8-14(24)11-15(25)9-12/h2-3,8-11,19H,1,4-7,26H2,(H,27,30)
InChIKeyDKDZIHRMGFPMQP-UHFFFAOYSA-N
MW485.32 g/mol
LogP2.66
Rot. Bonds5

About N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide

N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide (PubChem CID 23904922) has the molecular formula C21H20Cl2F2N4O3 and a molecular weight of 485.32 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide
PubChem CID23904922
Molecular FormulaC21H20Cl2F2N4O3
Molecular Weight485.32 g/mol
Exact Mass484.09
IUPAC NameN-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide
SMILESNCCNC(=O)C1N(C(=O)c2cc(F)cc(F)c2)CCCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2F2N4O3/c22-13-2-3-16(17(23)10-13)21(32)29-7-1-6-28(19(29)18(30)27-5-4-26)20(31)12-8-14(24)11-15(25)9-12/h2-3,8-11,19H,1,4-7,26H2,(H,27,30)
InChIKeyDKDZIHRMGFPMQP-UHFFFAOYSA-N
XLogP2.66
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carboxamide
CID 23936872
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
CID 23762658
N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-thiophen-2-ylsulfonyl-1,3-diazinane-2-carboxamide
CID 23935618
N-(2-aminoethyl)-1-(3,4-dichlorobenzoyl)-3-(3,4-difluorobenzoyl)imidazolidine-2-carboxamide
CID 23738515
N-(2-aminoethyl)-1-(3,5-difluorobenzoyl)-3-(3,4-dimethoxybenzoyl)imidazolidine-2-carboxamide
CID 23737103
N-(2-aminoethyl)-1-(3,5-difluorobenzoyl)-3-(5-methyl-1,2-oxazole-3-carbonyl)imidazolidine-2-carboxamide
CID 23987636
N-(2-aminoethyl)-1-benzoyl-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23770863
2-N-(2-aminoethyl)-3-(4-fluorobenzoyl)-1-N-(4-fluorophenyl)imidazolidine-1,2-dicarboxamide
CID 23995498
2-N-(2-aminoethyl)-3-(3-bromobenzoyl)-1-N-(3-fluorophenyl)-1,3-diazinane-1,2-dicarboxamide
CID 23931787
2-[1-(2,4-dichlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372414
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
3-amino-N-[[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580015

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide (CID 23904922) is N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide is NCCNC(=O)C1N(C(=O)c2cc(F)cc(F)c2)CCCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide?
The InChIKey is DKDZIHRMGFPMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4O3/c22-13-2-3-16(17(23)10-13)21(32)29-7-1-6-28(19(29)18(30)27-5-4-26)20(31)12-8-14(24)11-15(25)9-12/h2-3,8-11,19H,1,4-7,26H2,(H,27,30).
What are the key properties of N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide?
N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide has a molecular weight of 485.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(2,4-dichlorobenzoyl)-3-(3,5-difluorobenzoyl)-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23904922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).