N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane

C21H34FN5O4 — CID 155698923

IUPACN-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane
SMILESCC.COC(C)(C)C(=O)NC(CCC/N=C(\N)NC#N)C(O)COc1cccc(F)c1
InChIInChI=1S/C19H28FN5O4.C2H6/c1-19(2,28-3)17(27)25-15(8-5-9-23-18(22)24-12-21)16(26)11-29-14-7-4-6-13(20)10-14;1-2/h4,6-7,10,15-16,26H,5,8-9,11H2,1-3H3,(H,25,27)(H3,22,23,24);1-2H3
InChIKeyLWJVEWMFWJQVHQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.67
Rot. Bonds11

About N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane (PubChem CID 155698923) has the molecular formula C21H34FN5O4 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane.

Molecular Properties

Compound NameN-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane
PubChem CID155698923
Molecular FormulaC21H34FN5O4
Molecular Weight439.53 g/mol
Exact Mass439.26
IUPAC NameN-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane
SMILESCC.COC(C)(C)C(=O)NC(CCC/N=C(\N)NC#N)C(O)COc1cccc(F)c1
InChIInChI=1S/C19H28FN5O4.C2H6/c1-19(2,28-3)17(27)25-15(8-5-9-23-18(22)24-12-21)16(26)11-29-14-7-4-6-13(20)10-14;1-2/h4,6-7,10,15-16,26H,5,8-9,11H2,1-3H3,(H,25,27)(H3,22,23,24);1-2H3
InChIKeyLWJVEWMFWJQVHQ-UHFFFAOYSA-N
XLogP1.67
TPSA141.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(4-fluorophenoxy)-2-hydroxyhexan-3-yl]formamide;ethane
CID 155698904
N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155140408
N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
CID 155128789
3-(3-fluorophenoxy)-2,2-dimethylpropanamide
CID 82078068
(2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide
CID 100971737
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
3-(3-fluorophenoxy)-2,2-dimethylpropanehydrazide
CID 79626955
1-amino-3-(3-fluorophenoxy)propan-2-ol
CID 16784461
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
4-(3-fluorophenoxy)butane-1,3-diol
CID 117236747
2-(3-fluorophenoxy)-N-propan-2-ylacetamide
CID 60626005
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391

Frequently Asked Questions

What is the IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane?
The IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane (CID 155698923) is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane.
What is the SMILES notation for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane?
The canonical SMILES for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane is CC.COC(C)(C)C(=O)NC(CCC/N=C(\N)NC#N)C(O)COc1cccc(F)c1.
What is the InChIKey of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane?
The InChIKey is LWJVEWMFWJQVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O4.C2H6/c1-19(2,28-3)17(27)25-15(8-5-9-23-18(22)24-12-21)16(26)11-29-14-7-4-6-13(20)10-14;1-2/h4,6-7,10,15-16,26H,5,8-9,11H2,1-3H3,(H,25,27)(H3,22,23,24);1-2H3.
What are the key properties of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane?
N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane has a molecular weight of 439.53 g/mol, XLogP of 1.67, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(3-fluorophenoxy)-2-hydroxyhexan-3-yl]-2-methoxy-2-methylpropanamide;ethane is sourced from PubChem (CID 155698923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).