(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide

C24H30N4O4 — CID 55456111

IUPAC(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NNC(=O)COc2ccc(C)c(C)c2)c1C
InChIInChI=1S/C24H30N4O4/c1-15-7-8-22(9-16(15)2)32-14-23(29)26-27-24(30)21(12-25)11-20-10-17(3)28(19(20)5)18(4)13-31-6/h7-11,18H,13-14H2,1-6H3,(H,26,29)(H,27,30)/b21-11-
InChIKeyPFWNLHZVCVQQOZ-NHDPSOOVSA-N
MW438.53 g/mol
LogP3.06
Rot. Bonds8

About (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide

(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide (PubChem CID 55456111) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
PubChem CID55456111
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NNC(=O)COc2ccc(C)c(C)c2)c1C
InChIInChI=1S/C24H30N4O4/c1-15-7-8-22(9-16(15)2)32-14-23(29)26-27-24(30)21(12-25)11-20-10-17(3)28(19(20)5)18(4)13-31-6/h7-11,18H,13-14H2,1-6H3,(H,26,29)(H,27,30)/b21-11-
InChIKeyPFWNLHZVCVQQOZ-NHDPSOOVSA-N
XLogP3.06
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 76862104
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 55455452
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
(Z)-2-cyano-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957
N'-[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 55547973
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652029
(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60565592
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652228
[2-(dimethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7651995

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide?
The IUPAC name of (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide (CID 55456111) is (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide.
What is the SMILES notation for (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide?
The canonical SMILES for (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide is COCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NNC(=O)COc2ccc(C)c(C)c2)c1C.
What is the InChIKey of (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide?
The InChIKey is PFWNLHZVCVQQOZ-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15-7-8-22(9-16(15)2)32-14-23(29)26-27-24(30)21(12-25)11-20-10-17(3)28(19(20)5)18(4)13-31-6/h7-11,18H,13-14H2,1-6H3,(H,26,29)(H,27,30)/b21-11-.
What are the key properties of (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide?
(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide has a molecular weight of 438.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide is sourced from PubChem (CID 55456111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).