diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium

C22H38N5O2+ — CID 7230433

IUPACdiethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium
SMILESCCNC(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCC[NH+](CC)CC)c1
InChIInChI=1S/C22H37N5O2/c1-5-23-22(29)25-18-8-9-20(27-13-10-17(4)11-14-27)19(16-18)21(28)24-12-15-26(6-2)7-3/h8-9,16-17H,5-7,10-15H2,1-4H3,(H,24,28)(H2,23,25,29)/p+1
InChIKeyHBQFNZBWESOLKE-UHFFFAOYSA-O
MW404.58 g/mol
LogP1.72
Rot. Bonds9

About diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium

diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium (PubChem CID 7230433) has the molecular formula C22H38N5O2+ and a molecular weight of 404.58 g/mol. Its IUPAC name is diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium
PubChem CID7230433
Molecular FormulaC22H38N5O2+
Molecular Weight404.58 g/mol
Exact Mass404.30
IUPAC Namediethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium
SMILESCCNC(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCC[NH+](CC)CC)c1
InChIInChI=1S/C22H37N5O2/c1-5-23-22(29)25-18-8-9-20(27-13-10-17(4)11-14-27)19(16-18)21(28)24-12-15-26(6-2)7-3/h8-9,16-17H,5-7,10-15H2,1-4H3,(H,24,28)(H2,23,25,29)/p+1
InChIKeyHBQFNZBWESOLKE-UHFFFAOYSA-O
XLogP1.72
TPSA77.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
5-(butylcarbamoylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3631176
ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate
CID 3470484
diethyl-[2-[[5-(3-methylbutanoylamino)-2-piperidin-1-ylbenzoyl]amino]ethyl]azanium
CID 7306883
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 5188732
5-(tert-butylcarbamoylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 42753069
N-(3-ethoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(propanoylamino)benzamide
CID 4027553
5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3544747
N-(2-methoxyethyl)-5-[(3-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3557772
N-benzyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)benzamide
CID 42753386
5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 42661889
5-[(2,6-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 42757410

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium (CID 7230433) is diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium is CCNC(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCC[NH+](CC)CC)c1.
What is the InChIKey of diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium?
The InChIKey is HBQFNZBWESOLKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H37N5O2/c1-5-23-22(29)25-18-8-9-20(27-13-10-17(4)11-14-27)19(16-18)21(28)24-12-15-26(6-2)7-3/h8-9,16-17H,5-7,10-15H2,1-4H3,(H,24,28)(H2,23,25,29)/p+1.
What are the key properties of diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium?
diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium has a molecular weight of 404.58 g/mol, XLogP of 1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[5-(ethylcarbamoylamino)-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]azanium is sourced from PubChem (CID 7230433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).