2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide

C25H31N3O2 — CID 3925042

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=CC=C2N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C25H31N3O2/c1-17(2)19-12-11-18(3)15-22(19)30-16-24(29)27-26-14-13-23-25(4,5)20-9-7-8-10-21(20)28(23)6/h7-15,17H,16H2,1-6H3,(H,27,29)
InChIKeyBQQQHKCMQUPPMS-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.91
Rot. Bonds6

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide (PubChem CID 3925042) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide
PubChem CID3925042
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=CC=C2N(C)c3ccccc3C2(C)C)c1
InChIInChI=1S/C25H31N3O2/c1-17(2)19-12-11-18(3)15-22(19)30-16-24(29)27-26-14-13-23-25(4,5)20-9-7-8-10-21(20)28(23)6/h7-15,17H,16H2,1-6H3,(H,27,29)
InChIKeyBQQQHKCMQUPPMS-UHFFFAOYSA-N
XLogP4.91
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6906259
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 7728220
2-(5-methyl-2-propan-2-ylphenoxy)-N-(propylideneamino)acetamide
CID 5187756
N-[(E)-3-methylbutylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19166730
2-(2-methoxyanilino)-N-[(Z)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6277923
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 3529778
N'-[[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]oxamide
CID 129431621
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7728221
1-(cyclopropylmethyl)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]urea
CID 110876822
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898722
2,5-dimethyl-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]furan-3-carboxamide
CID 3956805
N-[[(Z)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 129439323

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide (CID 3925042) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide is Cc1ccc(C(C)C)c(OCC(=O)NN=CC=C2N(C)c3ccccc3C2(C)C)c1.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide?
The InChIKey is BQQQHKCMQUPPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17(2)19-12-11-18(3)15-22(19)30-16-24(29)27-26-14-13-23-25(4,5)20-9-7-8-10-21(20)28(23)6/h7-15,17H,16H2,1-6H3,(H,27,29).
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide?
2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide has a molecular weight of 405.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]acetamide is sourced from PubChem (CID 3925042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).