N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide

C22H29N3O3 — CID 6275499

IUPACN-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)CCC(=O)Nc2ccc(OCC)cc2)C1
InChIInChI=1S/C22H29N3O3/c1-5-28-19-10-8-18(9-11-19)23-21(26)12-13-22(27)25-24-20-14-17(15(2)3)7-6-16(20)4/h6,8-11,17H,2,5,7,12-14H2,1,3-4H3,(H,23,26)(H,25,27)/b24-20+
InChIKeyAFWBFOFBZQMMBV-HIXSDJFHSA-N
MW383.49 g/mol
LogP4.21
Rot. Bonds8

About N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide

N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide (PubChem CID 6275499) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide
PubChem CID6275499
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)CCC(=O)Nc2ccc(OCC)cc2)C1
InChIInChI=1S/C22H29N3O3/c1-5-28-19-10-8-18(9-11-19)23-21(26)12-13-22(27)25-24-20-14-17(15(2)3)7-6-16(20)4/h6,8-11,17H,2,5,7,12-14H2,1,3-4H3,(H,23,26)(H,25,27)/b24-20+
InChIKeyAFWBFOFBZQMMBV-HIXSDJFHSA-N
XLogP4.21
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280
4-(butanoylamino)-N-[(E)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 38055725
2-(4-methylphenoxy)-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 742959
N-(2-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
CID 7323557
N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
CID 129460878
2-(2-methylphenoxy)-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 4041514
2-(4-bromo-2-methylphenoxy)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 5433075
ethyl 3-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]butanoate
CID 5118044
2-chloro-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 4208427
[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino] N-phenylcarbamate
CID 42695273
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
2-methyl-N-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]furan-3-carboxamide
CID 4990217

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide?
The IUPAC name of N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide (CID 6275499) is N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide is C=C(C)C1CC=C(C)/C(=N/NC(=O)CCC(=O)Nc2ccc(OCC)cc2)C1.
What is the InChIKey of N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide?
The InChIKey is AFWBFOFBZQMMBV-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-28-19-10-8-18(9-11-19)23-21(26)12-13-22(27)25-24-20-14-17(15(2)3)7-6-16(20)4/h6,8-11,17H,2,5,7,12-14H2,1,3-4H3,(H,23,26)(H,25,27)/b24-20+.
What are the key properties of N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide?
N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide has a molecular weight of 383.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N'-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]butanediamide is sourced from PubChem (CID 6275499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).