1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine

C24H35FN4 — CID 138457623

IUPAC1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine
SMILESC=NC1=C(/N=C(\C(C)C)N2CCC(Cc3ccc(C)cc3F)CC2)CCN(C)C1
InChIInChI=1S/C24H35FN4/c1-17(2)24(27-22-10-11-28(5)16-23(22)26-4)29-12-8-19(9-13-29)15-20-7-6-18(3)14-21(20)25/h6-7,14,17,19H,4,8-13,15-16H2,1-3,5H3/b27-24+
InChIKeyMMSWGNFDGQRMQO-SOYKGTTHSA-N
MW398.57 g/mol
LogP4.69
Rot. Bonds5

About 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine

1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine (PubChem CID 138457623) has the molecular formula C24H35FN4 and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine.

Molecular Properties

Compound Name1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine
PubChem CID138457623
Molecular FormulaC24H35FN4
Molecular Weight398.57 g/mol
Exact Mass398.28
IUPAC Name1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine
SMILESC=NC1=C(/N=C(\C(C)C)N2CCC(Cc3ccc(C)cc3F)CC2)CCN(C)C1
InChIInChI=1S/C24H35FN4/c1-17(2)24(27-22-10-11-28(5)16-23(22)26-4)29-12-8-19(9-13-29)15-20-7-6-18(3)14-21(20)25/h6-7,14,17,19H,4,8-13,15-16H2,1-3,5H3/b27-24+
InChIKeyMMSWGNFDGQRMQO-SOYKGTTHSA-N
XLogP4.69
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine?
The IUPAC name of 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine (CID 138457623) is 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine.
What is the SMILES notation for 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine?
The canonical SMILES for 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine is C=NC1=C(/N=C(\C(C)C)N2CCC(Cc3ccc(C)cc3F)CC2)CCN(C)C1.
What is the InChIKey of 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine?
The InChIKey is MMSWGNFDGQRMQO-SOYKGTTHSA-N. The full InChI is InChI=1S/C24H35FN4/c1-17(2)24(27-22-10-11-28(5)16-23(22)26-4)29-12-8-19(9-13-29)15-20-7-6-18(3)14-21(20)25/h6-7,14,17,19H,4,8-13,15-16H2,1-3,5H3/b27-24+.
What are the key properties of 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine?
1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine has a molecular weight of 398.57 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluoro-4-methylphenyl)methyl]piperidin-1-yl]-2-methyl-N-[1-methyl-5-(methylideneamino)-3,6-dihydro-2H-pyridin-4-yl]propan-1-imine is sourced from PubChem (CID 138457623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).