N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide

C22H29N3O2 — CID 129460878

IUPACN-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
SMILESC=C(C)[C@@H]1CC=C(C)C(=NNC(=O)CCC(=O)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C22H29N3O2/c1-14(2)18-8-7-16(4)20(13-18)24-25-22(27)11-10-21(26)23-19-9-6-15(3)12-17(19)5/h6-7,9,12,18H,1,8,10-11,13H2,2-5H3,(H,23,26)(H,25,27)/t18-/m1/s1
InChIKeyYEEPOPZYKIVGNK-GOSISDBHSA-N
MW367.49 g/mol
LogP4.43
Rot. Bonds6

About N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide

N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide (PubChem CID 129460878) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
PubChem CID129460878
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
SMILESC=C(C)[C@@H]1CC=C(C)C(=NNC(=O)CCC(=O)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C22H29N3O2/c1-14(2)18-8-7-16(4)20(13-18)24-25-22(27)11-10-21(26)23-19-9-6-15(3)12-17(19)5/h6-7,9,12,18H,1,8,10-11,13H2,2-5H3,(H,23,26)(H,25,27)/t18-/m1/s1
InChIKeyYEEPOPZYKIVGNK-GOSISDBHSA-N
XLogP4.43
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-N'-[(E)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide
CID 7323557
N'-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-N-phenylbutanediamide
CID 3500280
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
3-methyl-N-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]benzamide
CID 5337572
2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
CID 25367751
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]acetamide
CID 6122662
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
cis-(1S,2R)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2-phenylcyclopropane-1-carboxamide
CID 7296101
N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
CID 21159418
N-(2,4-dimethylphenyl)-N'-(1-phenylpropylideneamino)butanediamide
CID 3462359
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281
3-amino-N-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 50944164

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide (CID 129460878) is N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide is C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)CCC(=O)Nc2ccc(C)cc2C)C1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
The InChIKey is YEEPOPZYKIVGNK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14(2)18-8-7-16(4)20(13-18)24-25-22(27)11-10-21(26)23-19-9-6-15(3)12-17(19)5/h6-7,9,12,18H,1,8,10-11,13H2,2-5H3,(H,23,26)(H,25,27)/t18-/m1/s1.
What are the key properties of N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide?
N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide has a molecular weight of 367.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N'-[[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]butanediamide is sourced from PubChem (CID 129460878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).