[4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate

C22H33NO7 — CID 87748178

IUPAC[4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)N(CCCOC(=O)C(=C)C)CCCOC(=O)C(=C)C
InChIInChI=1S/C22H33NO7/c1-16(2)20(25)28-13-7-10-19(24)23(11-8-14-29-21(26)17(3)4)12-9-15-30-22(27)18(5)6/h1,3,5,7-15H2,2,4,6H3
InChIKeyNUHDXPLMNXOZBB-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.73
Rot. Bonds15

About [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate

[4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate (PubChem CID 87748178) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate
PubChem CID87748178
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name[4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)N(CCCOC(=O)C(=C)C)CCCOC(=O)C(=C)C
InChIInChI=1S/C22H33NO7/c1-16(2)20(25)28-13-7-10-19(24)23(11-8-14-29-21(26)17(3)4)12-9-15-30-22(27)18(5)6/h1,3,5,7-15H2,2,4,6H3
InChIKeyNUHDXPLMNXOZBB-UHFFFAOYSA-N
XLogP2.73
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethoxyamino)propyl 2-methylprop-2-enoate
CID 163889892
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
8-(dimethylamino)octyl 2-methylprop-2-enoate;hydrobromide
CID 141499392
3-[bis(2-hydroxyethyl)amino]propyl 2-methylprop-2-enoate
CID 20603675
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]hexyl]amino]ethyl 2-methylprop-2-enoate
CID 139632024
2-[methyl(pentanoyl)amino]ethyl 2-methylprop-2-enoate
CID 101151027
3-[4-acetamidobutyl(acetyl)amino]propyl 2-methylprop-2-enoate
CID 139977048
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150

Frequently Asked Questions

What is the IUPAC name of [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate (CID 87748178) is [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(=O)N(CCCOC(=O)C(=C)C)CCCOC(=O)C(=C)C.
What is the InChIKey of [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate?
The InChIKey is NUHDXPLMNXOZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO7/c1-16(2)20(25)28-13-7-10-19(24)23(11-8-14-29-21(26)17(3)4)12-9-15-30-22(27)18(5)6/h1,3,5,7-15H2,2,4,6H3.
What are the key properties of [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate?
[4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 2.73, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[3-(2-methylprop-2-enoyloxy)propyl]amino]-4-oxobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87748178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).