(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

C16H20BFN4O4 — CID 164542981

IUPAC(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C16H20BFN4O4/c18-14-5-10(4-13-12(14)8-26-17(13)24)22-15(19)11(16(20)23)6-21-9-2-1-3-25-7-9/h4-6,9,21,24H,1-3,7-8H2,(H2,19,22)(H2,20,23)/b11-6+
InChIKeyQKALHJCHRJNHDR-IZZDOVSWSA-N
MW362.17 g/mol
LogP-0.83
Rot. Bonds5

About (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide

(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (PubChem CID 164542981) has the molecular formula C16H20BFN4O4 and a molecular weight of 362.17 g/mol. Its IUPAC name is (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
PubChem CID164542981
Molecular FormulaC16H20BFN4O4
Molecular Weight362.17 g/mol
Exact Mass362.16
IUPAC Name(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C16H20BFN4O4/c18-14-5-10(4-13-12(14)8-26-17(13)24)22-15(19)11(16(20)23)6-21-9-2-1-3-25-7-9/h4-6,9,21,24H,1-3,7-8H2,(H2,19,22)(H2,20,23)/b11-6+
InChIKeyQKALHJCHRJNHDR-IZZDOVSWSA-N
XLogP-0.83
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
methyl 4-[[(E)-1-amino-2-carbamoyl-3-(oxan-3-ylamino)prop-2-enylidene]amino]-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 164542801
(E)-2-[N'-[4-(2-methoxypropan-2-yl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208741
(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208749

Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide (CID 164542981) is (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is NC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1cc(F)c2c(c1)B(O)OC2.
What is the InChIKey of (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
The InChIKey is QKALHJCHRJNHDR-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H20BFN4O4/c18-14-5-10(4-13-12(14)8-26-17(13)24)22-15(19)11(16(20)23)6-21-9-2-1-3-25-7-9/h4-6,9,21,24H,1-3,7-8H2,(H2,19,22)(H2,20,23)/b11-6+.
What are the key properties of (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide?
(E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide has a molecular weight of 362.17 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide is sourced from PubChem (CID 164542981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).