(2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide

C21H31FN4O3 — CID 144588397

IUPAC(2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide
SMILES[H]/N=C(/c1cccc(F)c1NCCCCO)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C21H31FN4O3/c1-14(26(15-7-8-15)21(28)18-13-24-10-12-29-18)19(23)16-5-4-6-17(22)20(16)25-9-2-3-11-27/h4-6,14-15,18,23-25,27H,2-3,7-13H2,1H3/b23-19+/t14-,18-/m1/s1
InChIKeyFWYOYJABDDVSBR-HIZANQFRSA-N
MW406.50 g/mol
LogP1.75
Rot. Bonds10

About (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide

(2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide (PubChem CID 144588397) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide
PubChem CID144588397
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC Name(2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide
SMILES[H]/N=C(/c1cccc(F)c1NCCCCO)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C21H31FN4O3/c1-14(26(15-7-8-15)21(28)18-13-24-10-12-29-18)19(23)16-5-4-6-17(22)20(16)25-9-2-3-11-27/h4-6,14-15,18,23-25,27H,2-3,7-13H2,1H3/b23-19+/t14-,18-/m1/s1
InChIKeyFWYOYJABDDVSBR-HIZANQFRSA-N
XLogP1.75
TPSA97.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide?
The IUPAC name of (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide (CID 144588397) is (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide is [H]/N=C(/c1cccc(F)c1NCCCCO)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1.
What is the InChIKey of (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide?
The InChIKey is FWYOYJABDDVSBR-HIZANQFRSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-14(26(15-7-8-15)21(28)18-13-24-10-12-29-18)19(23)16-5-4-6-17(22)20(16)25-9-2-3-11-27/h4-6,14-15,18,23-25,27H,2-3,7-13H2,1H3/b23-19+/t14-,18-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide?
(2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 1.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-N-[(2R)-1-[3-fluoro-2-(4-hydroxybutylamino)phenyl]-1-iminopropan-2-yl]morpholine-2-carboxamide is sourced from PubChem (CID 144588397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).