2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate

C20H27N3O5 — CID 134354679

IUPAC2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1ccc(N)c(NC(C)=O)c1
InChIInChI=1S/C20H27N3O5/c1-13(2)19(25)27-10-8-23(9-11-28-20(26)14(3)4)16-6-7-17(21)18(12-16)22-15(5)24/h6-7,12H,1,3,8-11,21H2,2,4-5H3,(H,22,24)
InChIKeyDKPYNHMHZLEERB-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.27
Rot. Bonds10

About 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate

2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate (PubChem CID 134354679) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
PubChem CID134354679
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1ccc(N)c(NC(C)=O)c1
InChIInChI=1S/C20H27N3O5/c1-13(2)19(25)27-10-8-23(9-11-28-20(26)14(3)4)16-6-7-17(21)18(12-16)22-15(5)24/h6-7,12H,1,3,8-11,21H2,2,4-5H3,(H,22,24)
InChIKeyDKPYNHMHZLEERB-UHFFFAOYSA-N
XLogP2.27
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-acetamido-4-amino-N-ethylanilino)acetate
CID 129215644
2-[[(4E)-3-acetamido-4-[3-[2-acetamido-4-[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]-2-methoxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]amino]ethyl 2-methylprop-2-enoate
CID 137315478
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
3-[N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]propyl 2-methylprop-2-enoate
CID 144769323
2-[3-acetamido-4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674501
ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate
CID 138532691
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
2-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
CID 23463405
3-[4-amino-N-ethyl-3-(prop-1-en-2-ylamino)anilino]propanenitrile
CID 167055822
2-[(4-aminobenzoyl)-methylamino]ethyl 2-methylprop-2-enoate
CID 142015863
N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423
1-[2-amino-4-[bis(2-methoxyethyl)amino]phenyl]ethanone
CID 104528435

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate (CID 134354679) is 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1ccc(N)c(NC(C)=O)c1.
What is the InChIKey of 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?
The InChIKey is DKPYNHMHZLEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13(2)19(25)27-10-8-23(9-11-28-20(26)14(3)4)16-6-7-17(21)18(12-16)22-15(5)24/h6-7,12H,1,3,8-11,21H2,2,4-5H3,(H,22,24).
What are the key properties of 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate?
2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134354679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).