4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide

C21H32FN5O2 — CID 145467408

IUPAC4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide
SMILESC=C1C[C@H](N(C)CC/C(N)=C/N[C@H](CF)Cc2ccc(/C(N)=N/O)cc2)CCO1
InChIInChI=1S/C21H32FN5O2/c1-15-11-20(8-10-29-15)27(2)9-7-18(23)14-25-19(13-22)12-16-3-5-17(6-4-16)21(24)26-28/h3-6,14,19-20,25,28H,1,7-13,23H2,2H3,(H2,24,26)/b18-14-/t19-,20+/m0/s1
InChIKeyFENOQFFVHQOLET-ZDGFMGGXSA-N
MW405.52 g/mol
LogP2.07
Rot. Bonds10

About 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide

4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 145467408) has the molecular formula C21H32FN5O2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide
PubChem CID145467408
Molecular FormulaC21H32FN5O2
Molecular Weight405.52 g/mol
Exact Mass405.25
IUPAC Name4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide
SMILESC=C1C[C@H](N(C)CC/C(N)=C/N[C@H](CF)Cc2ccc(/C(N)=N/O)cc2)CCO1
InChIInChI=1S/C21H32FN5O2/c1-15-11-20(8-10-29-15)27(2)9-7-18(23)14-25-19(13-22)12-16-3-5-17(6-4-16)21(24)26-28/h3-6,14,19-20,25,28H,1,7-13,23H2,2H3,(H2,24,26)/b18-14-/t19-,20+/m0/s1
InChIKeyFENOQFFVHQOLET-ZDGFMGGXSA-N
XLogP2.07
TPSA109.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide (CID 145467408) is 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide is C=C1C[C@H](N(C)CC/C(N)=C/N[C@H](CF)Cc2ccc(/C(N)=N/O)cc2)CCO1.
What is the InChIKey of 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is FENOQFFVHQOLET-ZDGFMGGXSA-N. The full InChI is InChI=1S/C21H32FN5O2/c1-15-11-20(8-10-29-15)27(2)9-7-18(23)14-25-19(13-22)12-16-3-5-17(6-4-16)21(24)26-28/h3-6,14,19-20,25,28H,1,7-13,23H2,2H3,(H2,24,26)/b18-14-/t19-,20+/m0/s1.
What are the key properties of 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide?
4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 405.52 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(Z)-2-amino-4-[methyl-[(4R)-2-methylideneoxan-4-yl]amino]but-1-enyl]amino]-3-fluoropropyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 145467408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).