4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide

C21H27FN6O3 — CID 154679597

IUPAC4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide
SMILES[H]/N=C(C(\N)=C\N(N)c1ccc(C(=O)N(C)C)cc1)/c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C21H27FN6O3/c1-27(2)21(29)13-4-6-14(7-5-13)28(26)12-18(24)20(25)15-10-16(22)19(11-17(15)23)31-9-8-30-3/h4-7,10-12,25H,8-9,23-24,26H2,1-3H3/b18-12-,25-20-
InChIKeyASCAPKSHUGLIFP-NQMSZFHHSA-N
MW430.48 g/mol
LogP1.68
Rot. Bonds9

About 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide

4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide (PubChem CID 154679597) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide
PubChem CID154679597
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide
SMILES[H]/N=C(C(\N)=C\N(N)c1ccc(C(=O)N(C)C)cc1)/c1cc(F)c(OCCOC)cc1N
InChIInChI=1S/C21H27FN6O3/c1-27(2)21(29)13-4-6-14(7-5-13)28(26)12-18(24)20(25)15-10-16(22)19(11-17(15)23)31-9-8-30-3/h4-7,10-12,25H,8-9,23-24,26H2,1-3H3/b18-12-,25-20-
InChIKeyASCAPKSHUGLIFP-NQMSZFHHSA-N
XLogP1.68
TPSA143.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]benzoic acid
CID 154679571
(Z)-4-amino-1-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-[4-(azetidine-1-carbonyl)phenyl]-1-iminobut-3-en-2-one
CID 154679540
3-amino-4-(2-methoxyethoxy)-N,N-dimethylbenzamide
CID 82991549
ethane;ethyl 5-[(Z)-1-amino-4-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-4-imino-3-oxobut-1-enyl]-1,3-thiazole-2-carboxylate
CID 154679847
4-[5-[2-amino-5-fluoro-4-(2-methoxyethoxy)benzenecarboximidoyl]-1,2-oxazol-3-yl]benzoate
CID 154679712
4-amino-3-[3-(2-methoxyethoxy)propoxy]-N,N-dimethylbenzamide
CID 103400871
4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
CID 154679460
4-amino-N,N-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzamide
CID 115941779
3-amino-N,N-dimethyl-4-(2-propan-2-yloxyethoxy)benzamide
CID 82992732
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 104562366
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide (CID 154679597) is 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide is [H]/N=C(C(\N)=C\N(N)c1ccc(C(=O)N(C)C)cc1)/c1cc(F)c(OCCOC)cc1N.
What is the InChIKey of 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide?
The InChIKey is ASCAPKSHUGLIFP-NQMSZFHHSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-27(2)21(29)13-4-6-14(7-5-13)28(26)12-18(24)20(25)15-10-16(22)19(11-17(15)23)31-9-8-30-3/h4-7,10-12,25H,8-9,23-24,26H2,1-3H3/b18-12-,25-20-.
What are the key properties of 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide?
4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide has a molecular weight of 430.48 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-3-[2-amino-5-fluoro-4-(2-methoxyethoxy)phenyl]-3-iminoprop-1-enyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 154679597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).