[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C22H27N3O4 — CID 3984161

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C22H27N3O4/c1-14-6-7-17(12-15(14)2)22(28)23-13-20(26)29-16(3)21(27)24-18-8-10-19(11-9-18)25(4)5/h6-12,16H,13H2,1-5H3,(H,23,28)(H,24,27)
InChIKeySZKRQGYRRJOYIO-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.67
Rot. Bonds7

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 3984161) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID3984161
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C22H27N3O4/c1-14-6-7-17(12-15(14)2)22(28)23-13-20(26)29-16(3)21(27)24-18-8-10-19(11-9-18)25(4)5/h6-12,16H,13H2,1-5H3,(H,23,28)(H,24,27)
InChIKeySZKRQGYRRJOYIO-UHFFFAOYSA-N
XLogP2.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 3984161) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is SZKRQGYRRJOYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-6-7-17(12-15(14)2)22(28)23-13-20(26)29-16(3)21(27)24-18-8-10-19(11-9-18)25(4)5/h6-12,16H,13H2,1-5H3,(H,23,28)(H,24,27).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 397.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 3984161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).