methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate

C22H29N3O3 — CID 109041546

IUPACmethyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate
SMILESCCN(CC)c1ccc(NC(=O)CCNc2ccc(C(=O)OC)cc2)c(C)c1
InChIInChI=1S/C22H29N3O3/c1-5-25(6-2)19-11-12-20(16(3)15-19)24-21(26)13-14-23-18-9-7-17(8-10-18)22(27)28-4/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,24,26)
InChIKeyFCLSTUKTMWWIKS-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.07
Rot. Bonds9

About methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate

methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate (PubChem CID 109041546) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate
PubChem CID109041546
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate
SMILESCCN(CC)c1ccc(NC(=O)CCNc2ccc(C(=O)OC)cc2)c(C)c1
InChIInChI=1S/C22H29N3O3/c1-5-25(6-2)19-11-12-20(16(3)15-19)24-21(26)13-14-23-18-9-7-17(8-10-18)22(27)28-4/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,24,26)
InChIKeyFCLSTUKTMWWIKS-UHFFFAOYSA-N
XLogP4.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyanilino)propanamide
CID 109039466
N-[4-(diethylamino)-2-methylphenyl]-3-(3-fluoroanilino)propanamide
CID 109042083
3-(3-acetamidoanilino)-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 109041180
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylanilino]propanamide
CID 109038169
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
N-[4-(diethylamino)-2-methylphenyl]-2-(3,4-dimethylanilino)acetamide
CID 109007443
3-[4-(diethylamino)-2-methylanilino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109040830
3-[4-(diethylamino)-2-methylanilino]-N-(2,3-dimethylphenyl)propanamide
CID 109036004
methyl 3-[[2-[4-(diethylamino)-2-methylanilino]-2-oxoacetyl]amino]benzoate
CID 108987541
3-[4-(diethylamino)anilino]-N-(2,4-difluorophenyl)propanamide
CID 109041734
tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001690

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate (CID 109041546) is methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate is CCN(CC)c1ccc(NC(=O)CCNc2ccc(C(=O)OC)cc2)c(C)c1.
What is the InChIKey of methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate?
The InChIKey is FCLSTUKTMWWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-25(6-2)19-11-12-20(16(3)15-19)24-21(26)13-14-23-18-9-7-17(8-10-18)22(27)28-4/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,24,26).
What are the key properties of methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate?
methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate has a molecular weight of 383.49 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109041546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).