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

C25H37N5O2 — CID 123318961

IUPAC1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
SMILES[H]/N=C(\OC(C)N)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C25H37N5O2/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/h9-10,13-14,17,19,22-23,27-28H,4-8,11-12,15,26H2,1-3H3/b27-24-
InChIKeyAJWQQDOMHPVBRY-PNHLSOANSA-N
MW439.60 g/mol
LogP3.71
Rot. Bonds6

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

1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate (PubChem CID 123318961) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate.

Molecular Properties

Compound Name1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
PubChem CID123318961
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
SMILES[H]/N=C(\OC(C)N)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C25H37N5O2/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/h9-10,13-14,17,19,22-23,27-28H,4-8,11-12,15,26H2,1-3H3/b27-24-
InChIKeyAJWQQDOMHPVBRY-PNHLSOANSA-N
XLogP3.71
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]quinolin-2-amine
CID 60200772
4-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]quinolin-2-amine
CID 68325549
N-[4-[(2S)-morpholin-2-yl]phenyl]quinolin-2-amine
CID 68325551
3-Butoxymethyl-2-(4-methyl-piperazin-1-yl)-4-phenyl-quinoline
CID 44286630
6-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]quinolin-2-amine
CID 68325463
5-bromo-N-[4-[(2S)-morpholin-2-yl]phenyl]quinolin-2-amine
CID 68325737
N-[4-[(2R)-morpholin-2-yl]phenyl]quinazolin-2-amine
CID 68325740
Methyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]quinoline-3-carboxylate
CID 118263728
N-cyclohexyl-3-methoxy-1-[3-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinolin-2-yl]piperidin-4-amine
CID 118263828
Ethanimidoyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate
CID 118263846
Propan-2-yl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263854
Ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263856

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
The IUPAC name of 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate (CID 123318961) is 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate.
What is the SMILES notation for 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
The canonical SMILES for 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate is [H]/N=C(\OC(C)N)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1.
What is the InChIKey of 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
The InChIKey is AJWQQDOMHPVBRY-PNHLSOANSA-N. The full InChI is InChI=1S/C25H37N5O2/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/h9-10,13-14,17,19,22-23,27-28H,4-8,11-12,15,26H2,1-3H3/b27-24-.
What are the key properties of 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate?
1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate has a molecular weight of 439.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboximidate is sourced from PubChem (CID 123318961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).