ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate

C21H35N3O3 — CID 24847042

IUPACethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C(CN(CC)CC)N(CC)CC
InChIInChI=1S/C21H35N3O3/c1-7-23(8-2)15-18(24(9-3)10-4)20(25)22-19-16(6)13-12-14-17(19)21(26)27-11-5/h12-14,18H,7-11,15H2,1-6H3,(H,22,25)
InChIKeyQNSVTVUYARJUTB-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.16
Rot. Bonds11

About ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate

ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate (PubChem CID 24847042) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate
PubChem CID24847042
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Nameethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C(CN(CC)CC)N(CC)CC
InChIInChI=1S/C21H35N3O3/c1-7-23(8-2)15-18(24(9-3)10-4)20(25)22-19-16(6)13-12-14-17(19)21(26)27-11-5/h12-14,18H,7-11,15H2,1-6H3,(H,22,25)
InChIKeyQNSVTVUYARJUTB-UHFFFAOYSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)-N-(2,6-dimethylphenyl)pentanamide
CID 3048765
ethyl 2-formamido-3-methylbenzoate
CID 168653246
(2S)-2-(diethylamino)-5-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]-N-(2,6-dimethylphenyl)pentanamide
CID 59870453
(2S)-2-(diethylamino)-N-(2,6-dimethylphenyl)propanamide
CID 7044016
2-[butyl(ethyl)amino]-N-(2,6-dimethylphenyl)butanamide;ethane
CID 145255020
N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide;methanesulfonic acid
CID 75989741
ethyl 2-[2-[ethyl-(2-oxo-2-phenylmethoxyethyl)amino]pentanoylamino]-3,5-dimethylbenzoate
CID 155115266
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2,3-bis(fluoroamino)benzoate
CID 141129838
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
3-(carbamothioylhydrazinylidene)-2-(diethylaminomethyl)-N-(2,6-dimethylphenyl)butanamide
CID 3004270
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate?
The IUPAC name of ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate (CID 24847042) is ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate is CCOC(=O)c1cccc(C)c1NC(=O)C(CN(CC)CC)N(CC)CC.
What is the InChIKey of ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate?
The InChIKey is QNSVTVUYARJUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-7-23(8-2)15-18(24(9-3)10-4)20(25)22-19-16(6)13-12-14-17(19)21(26)27-11-5/h12-14,18H,7-11,15H2,1-6H3,(H,22,25).
What are the key properties of ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate?
ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate has a molecular weight of 377.53 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-bis(diethylamino)propanoylamino]-3-methylbenzoate is sourced from PubChem (CID 24847042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).