(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C23H29N3O3 — CID 60565592

IUPAC(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCOc1ccccc1CNC(=O)/C(C#N)=C\c1cc(C)n(C(C)COC)c1C
InChIInChI=1S/C23H29N3O3/c1-6-29-22-10-8-7-9-19(22)14-25-23(27)21(13-24)12-20-11-16(2)26(18(20)4)17(3)15-28-5/h7-12,17H,6,14-15H2,1-5H3,(H,25,27)/b21-12-
InChIKeyRTMQTJZWRRICKV-MTJSOVHGSA-N
MW395.50 g/mol
LogP3.93
Rot. Bonds9

About (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 60565592) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID60565592
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCOc1ccccc1CNC(=O)/C(C#N)=C\c1cc(C)n(C(C)COC)c1C
InChIInChI=1S/C23H29N3O3/c1-6-29-22-10-8-7-9-19(22)14-25-23(27)21(13-24)12-20-11-16(2)26(18(20)4)17(3)15-28-5/h7-12,17H,6,14-15H2,1-5H3,(H,25,27)/b21-12-
InChIKeyRTMQTJZWRRICKV-MTJSOVHGSA-N
XLogP3.93
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60602137
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 55634086
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55505391
(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-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957
(Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55505381
naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652036
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 60565592) is (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is CCOc1ccccc1CNC(=O)/C(C#N)=C\c1cc(C)n(C(C)COC)c1C.
What is the InChIKey of (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is RTMQTJZWRRICKV-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-6-29-22-10-8-7-9-19(22)14-25-23(27)21(13-24)12-20-11-16(2)26(18(20)4)17(3)15-28-5/h7-12,17H,6,14-15H2,1-5H3,(H,25,27)/b21-12-.
What are the key properties of (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 395.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 60565592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).