ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate

C25H35N5O2 — CID 118263846

IUPACethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C25H35N5O2/c1-16-9-10-21-18(13-16)14-20(24(27)32-17(2)26)25(29-21)30-12-11-22(23(15-30)31-3)28-19-7-5-4-6-8-19/h9-10,13-14,19,22-23,26-28H,4-8,11-12,15H2,1-3H3/b26-17+,27-24-
InChIKeyNWZDCBRCKZUDKG-WTNXXJEQSA-N
MW437.59 g/mol
LogP4.40
Rot. Bonds5

About ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate

ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate (PubChem CID 118263846) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate.

Molecular Properties

Compound Nameethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
PubChem CID118263846
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Nameethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C25H35N5O2/c1-16-9-10-21-18(13-16)14-20(24(27)32-17(2)26)25(29-21)30-12-11-22(23(15-30)31-3)28-19-7-5-4-6-8-19/h9-10,13-14,19,22-23,26-28H,4-8,11-12,15H2,1-3H3/b26-17+,27-24-
InChIKeyNWZDCBRCKZUDKG-WTNXXJEQSA-N
XLogP4.40
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
The IUPAC name of ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate (CID 118263846) is ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate.
What is the SMILES notation for ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
The canonical SMILES for ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate is [H]/N=C(\O/C(C)=N/[H])c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1.
What is the InChIKey of ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
The InChIKey is NWZDCBRCKZUDKG-WTNXXJEQSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-16-9-10-21-18(13-16)14-20(24(27)32-17(2)26)25(29-21)30-12-11-22(23(15-30)31-3)28-19-7-5-4-6-8-19/h9-10,13-14,19,22-23,26-28H,4-8,11-12,15H2,1-3H3/b26-17+,27-24-.
What are the key properties of ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate has a molecular weight of 437.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate is sourced from PubChem (CID 118263846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).