(2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide

C24H37FN2O4 — CID 126583350

IUPAC(2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide
SMILESCC[C@H](C)N(CC(/C=C1/C=C(F)C=CC1)=C/COCCCOC)C(=O)[C@H]1CNCCO1
InChIInChI=1S/C24H37FN2O4/c1-4-19(2)27(24(28)23-17-26-10-14-31-23)18-21(9-13-30-12-6-11-29-3)15-20-7-5-8-22(25)16-20/h5,8-9,15-16,19,23,26H,4,6-7,10-14,17-18H2,1-3H3/b20-15+,21-9+/t19-,23+/m0/s1
InChIKeyXORGBONITURBDY-BBMBRCBUSA-N
MW436.57 g/mol
LogP3.32
Rot. Bonds12

About (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide

(2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide (PubChem CID 126583350) has the molecular formula C24H37FN2O4 and a molecular weight of 436.57 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide
PubChem CID126583350
Molecular FormulaC24H37FN2O4
Molecular Weight436.57 g/mol
Exact Mass436.27
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide
SMILESCC[C@H](C)N(CC(/C=C1/C=C(F)C=CC1)=C/COCCCOC)C(=O)[C@H]1CNCCO1
InChIInChI=1S/C24H37FN2O4/c1-4-19(2)27(24(28)23-17-26-10-14-31-23)18-21(9-13-30-12-6-11-29-3)15-20-7-5-8-22(25)16-20/h5,8-9,15-16,19,23,26H,4,6-7,10-14,17-18H2,1-3H3/b20-15+,21-9+/t19-,23+/m0/s1
InChIKeyXORGBONITURBDY-BBMBRCBUSA-N
XLogP3.32
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide (CID 126583350) is (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide is CC[C@H](C)N(CC(/C=C1/C=C(F)C=CC1)=C/COCCCOC)C(=O)[C@H]1CNCCO1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide?
The InChIKey is XORGBONITURBDY-BBMBRCBUSA-N. The full InChI is InChI=1S/C24H37FN2O4/c1-4-19(2)27(24(28)23-17-26-10-14-31-23)18-21(9-13-30-12-6-11-29-3)15-20-7-5-8-22(25)16-20/h5,8-9,15-16,19,23,26H,4,6-7,10-14,17-18H2,1-3H3/b20-15+,21-9+/t19-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide?
(2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-N-[(E)-2-[(E)-(3-fluorocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methoxypropoxy)but-2-enyl]morpholine-2-carboxamide is sourced from PubChem (CID 126583350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).