[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

C24H29N3O6 — CID 154774508

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESCCOc1cc(C=CC(=O)OCC(=O)NC(=O)NCC(C)C)ccc1OCc1cccnc1
InChIInChI=1S/C24H29N3O6/c1-4-31-21-12-18(7-9-20(21)32-15-19-6-5-11-25-14-19)8-10-23(29)33-16-22(28)27-24(30)26-13-17(2)3/h5-12,14,17H,4,13,15-16H2,1-3H3,(H2,26,27,28,30)
InChIKeyHMTCMDRSAVBEHQ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.10
Rot. Bonds11

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 154774508) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
PubChem CID154774508
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESCCOc1cc(C=CC(=O)OCC(=O)NC(=O)NCC(C)C)ccc1OCc1cccnc1
InChIInChI=1S/C24H29N3O6/c1-4-31-21-12-18(7-9-20(21)32-15-19-6-5-11-25-14-19)8-10-23(29)33-16-22(28)27-24(30)26-13-17(2)3/h5-12,14,17H,4,13,15-16H2,1-3H3,(H2,26,27,28,30)
InChIKeyHMTCMDRSAVBEHQ-UHFFFAOYSA-N
XLogP3.10
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790967
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753361
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate
CID 36925807
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
(2-benzamido-2-oxoethyl) (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753360
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854326
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 24523057
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35963987
(NE)-N-[[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 99642838

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (CID 154774508) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is CCOc1cc(C=CC(=O)OCC(=O)NC(=O)NCC(C)C)ccc1OCc1cccnc1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is HMTCMDRSAVBEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-4-31-21-12-18(7-9-20(21)32-15-19-6-5-11-25-14-19)8-10-23(29)33-16-22(28)27-24(30)26-13-17(2)3/h5-12,14,17H,4,13,15-16H2,1-3H3,(H2,26,27,28,30).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 455.51 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 154774508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).