6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide

C22H30FN5O2 — CID 139324479

IUPAC6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide
SMILESCC(O)/N=C(\N)c1cc2cc(F)ccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H30FN5O2/c1-14(29)25-21(24)19-13-15-12-16(23)2-3-20(15)27-22(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-14,17-18,26,29H,4-11H2,1H3,(H2,24,25)
InChIKeyNPVLKGMAAOEGLD-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.15
Rot. Bonds5

About 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide

6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide (PubChem CID 139324479) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide.

Molecular Properties

Compound Name6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide
PubChem CID139324479
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide
SMILESCC(O)/N=C(\N)c1cc2cc(F)ccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C22H30FN5O2/c1-14(29)25-21(24)19-13-15-12-16(23)2-3-20(15)27-22(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-14,17-18,26,29H,4-11H2,1H3,(H2,24,25)
InChIKeyNPVLKGMAAOEGLD-UHFFFAOYSA-N
XLogP2.15
TPSA96.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminoethyl)-6-methyl-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123963874
N-[7-fluoro-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidoyl]acetamide
CID 139324737
N-[amino-[2-[4-(cyclopentylamino)piperidin-1-yl]-6-methylquinolin-3-yl]methylidene]acetamide
CID 118263989
N-(1-aminoethylidene)-2-[4-(oxolan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 139324686
N-(1-aminoethyl)-2-[3-methoxy-4-(oxan-4-ylamino)piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 123907760
N-(1-aminoethyl)-2-[4-(oxan-3-ylamino)piperidin-1-yl]quinoline-3-carboxamide
CID 123308529
6-methyl-2-[4-[(4-methyloxan-4-yl)amino]piperidin-1-yl]quinoline-3-carboxamide
CID 144575495
1-(6-fluoro-4-methylquinazolin-2-yl)-N-(oxan-4-yl)azepan-4-amine
CID 45222958
N-(1-aminoethylidene)-2-[4-[[(1S,2S)-2-hydroxycyclopentyl]amino]piperidin-1-yl]-6-methylquinoline-3-carboxamide
CID 118264143
[(Z)-N-(1-aminoethyl)-C-[2-[3-(cyclohexylamino)pyrrolidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 144575409
1-[6-ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
CID 118263857
[(Z)-N-[amino(cyclopropyl)methyl]-C-[6-methyl-2-[4-(2-methylpropylamino)piperidin-1-yl]quinolin-3-yl]carbonimidoyl]oxidanium
CID 144575717

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide?
The IUPAC name of 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide (CID 139324479) is 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide.
What is the SMILES notation for 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide?
The canonical SMILES for 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide is CC(O)/N=C(\N)c1cc2cc(F)ccc2nc1N1CCC(NC2CCOCC2)CC1.
What is the InChIKey of 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide?
The InChIKey is NPVLKGMAAOEGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-14(29)25-21(24)19-13-15-12-16(23)2-3-20(15)27-22(19)28-8-4-17(5-9-28)26-18-6-10-30-11-7-18/h2-3,12-14,17-18,26,29H,4-11H2,1H3,(H2,24,25).
What are the key properties of 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide?
6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide has a molecular weight of 415.51 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N'-(1-hydroxyethyl)-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboximidamide is sourced from PubChem (CID 139324479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).