N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide

C21H31FN6O3 — CID 143763894

IUPACN-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide
SMILESCC(=O)NCC(CCCN/C(=C/C#N)N(C)C)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C21H31FN6O3/c1-15(29)25-14-17(8-6-12-24-19(10-11-23)27(2)3)28(4)21(31)26-13-16-7-5-9-18(22)20(16)30/h5,7,9-10,17,24,30H,6,8,12-14H2,1-4H3,(H,25,29)(H,26,31)/b19-10-
InChIKeyYAZRSNHDUPLGQK-GRSHGNNSSA-N
MW434.52 g/mol
LogP1.47
Rot. Bonds11

About N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide

N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide (PubChem CID 143763894) has the molecular formula C21H31FN6O3 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide.

Molecular Properties

Compound NameN-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide
PubChem CID143763894
Molecular FormulaC21H31FN6O3
Molecular Weight434.52 g/mol
Exact Mass434.24
IUPAC NameN-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide
SMILESCC(=O)NCC(CCCN/C(=C/C#N)N(C)C)N(C)C(=O)NCc1cccc(F)c1O
InChIInChI=1S/C21H31FN6O3/c1-15(29)25-14-17(8-6-12-24-19(10-11-23)27(2)3)28(4)21(31)26-13-16-7-5-9-18(22)20(16)30/h5,7,9-10,17,24,30H,6,8,12-14H2,1-4H3,(H,25,29)(H,26,31)/b19-10-
InChIKeyYAZRSNHDUPLGQK-GRSHGNNSSA-N
XLogP1.47
TPSA120.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline
CID 143763893
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea
CID 143763631
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143764066
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
CID 143764065
1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine
CID 143763723
N-(3-acetamidopropyl)-2-(2-fluorophenyl)acetamide
CID 38450332
3-[(2-chloro-3-fluorophenyl)methyl]-1-methyl-1-[(2S)-pent-4-en-2-yl]urea
CID 123426568
1-(3-fluoro-2-hydroxyphenyl)-3-[(2-methylphenyl)methyl]-1-sulfanylurea
CID 87655528
ditert-butyl [(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-sulfanyloxypentyl] phosphate
CID 87431459

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide?
The IUPAC name of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide (CID 143763894) is N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide.
What is the SMILES notation for N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide?
The canonical SMILES for N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide is CC(=O)NCC(CCCN/C(=C/C#N)N(C)C)N(C)C(=O)NCc1cccc(F)c1O.
What is the InChIKey of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide?
The InChIKey is YAZRSNHDUPLGQK-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H31FN6O3/c1-15(29)25-14-17(8-6-12-24-19(10-11-23)27(2)3)28(4)21(31)26-13-16-7-5-9-18(22)20(16)30/h5,7,9-10,17,24,30H,6,8,12-14H2,1-4H3,(H,25,29)(H,26,31)/b19-10-.
What are the key properties of N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide?
N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 1.47, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide is sourced from PubChem (CID 143763894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).