2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide

C22H24FN5O2 — CID 163516575

IUPAC2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide
SMILESC/C(=N\c1ccc(F)cc1)C(=CN)C(=O)Nc1ccc(OCCN(C)C)c(C#N)c1
InChIInChI=1S/C22H24FN5O2/c1-15(26-18-6-4-17(23)5-7-18)20(14-25)22(29)27-19-8-9-21(16(12-19)13-24)30-11-10-28(2)3/h4-9,12,14H,10-11,25H2,1-3H3,(H,27,29)/b20-14?,26-15+
InChIKeyPYOCIDVYYHEKLB-YKSVQXLJSA-N
MW409.47 g/mol
LogP3.21
Rot. Bonds8

About 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide

2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide (PubChem CID 163516575) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide.

Molecular Properties

Compound Name2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide
PubChem CID163516575
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide
SMILESC/C(=N\c1ccc(F)cc1)C(=CN)C(=O)Nc1ccc(OCCN(C)C)c(C#N)c1
InChIInChI=1S/C22H24FN5O2/c1-15(26-18-6-4-17(23)5-7-18)20(14-25)22(29)27-19-8-9-21(16(12-19)13-24)30-11-10-28(2)3/h4-9,12,14H,10-11,25H2,1-3H3,(H,27,29)/b20-14?,26-15+
InChIKeyPYOCIDVYYHEKLB-YKSVQXLJSA-N
XLogP3.21
TPSA103.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate
CID 2798719
Ethyl 3-[(3-acetamido-2-oxochromen-6-yl)amino]-2-cyanoprop-2-enoate
CID 4562524
2-(5-cyano-2-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)-N-(4-ethoxyphenyl)acetamide
CID 49661208
N-(3-Cyano-4-isobutoxyphenyl)-1-(4-fluorophenyl)-5-hydroxypyrazole-4-carboxamide
CID 9865404
N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1-(4-fluorophenyl)-1,3-dimethylpyrazol-1-ium-4-carboxamide
CID 17928350
2-[(3-Fluorophenyl)methoxy]-5-(propan-2-ylamino)benzonitrile
CID 57733934
N-[[3-(dimethylamino)phenyl]methyl]-2-(4-fluoro-2-methylphenoxy)butanamide
CID 71229863
4-[4-Amino-2-[4-amino-1-methyl-5-(methyliminomethyl)-6-oxo-3-pyridinyl]phenoxy]-3-fluorobenzonitrile
CID 134512460
4-Amino-5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(2-methoxyethyliminomethyl)-1-methylpyridin-2-one
CID 134512650
N-[2-fluoro-3-[(5Z)-6-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyphenyl]imino-5-[(methylideneamino)methylidene]cyclohexa-1,3-dien-1-yl]phenyl]prop-2-enamide
CID 139311011
[(E)-2-[carboxymethyl-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]carbamoyl]-3-iminobut-1-enyl]-(2,4-difluorophenyl)azanium
CID 142010213
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
CID 142010259

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide?
The IUPAC name of 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide (CID 163516575) is 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide.
What is the SMILES notation for 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide?
The canonical SMILES for 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide is C/C(=N\c1ccc(F)cc1)C(=CN)C(=O)Nc1ccc(OCCN(C)C)c(C#N)c1.
What is the InChIKey of 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide?
The InChIKey is PYOCIDVYYHEKLB-YKSVQXLJSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-15(26-18-6-4-17(23)5-7-18)20(14-25)22(29)27-19-8-9-21(16(12-19)13-24)30-11-10-28(2)3/h4-9,12,14H,10-11,25H2,1-3H3,(H,27,29)/b20-14?,26-15+.
What are the key properties of 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide?
2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide has a molecular weight of 409.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-3-(4-fluorophenyl)iminobutanamide is sourced from PubChem (CID 163516575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).