N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine

C25H40N4O — CID 163548036

IUPACN-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine
SMILESC1=CCNC(NC2CCN(CC3C=CC(OCCCN4CCCCC4)=CC3)CC2)=C1
InChIInChI=1S/C25H40N4O/c1-4-15-28(16-5-1)17-6-20-30-24-10-8-22(9-11-24)21-29-18-12-23(13-19-29)27-25-7-2-3-14-26-25/h2-3,7-8,10-11,22-23,26-27H,1,4-6,9,12-21H2
InChIKeyFGSMHHCYWJQHRF-UHFFFAOYSA-N
MW412.62 g/mol
LogP3.39
Rot. Bonds9

About N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine

N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine (PubChem CID 163548036) has the molecular formula C25H40N4O and a molecular weight of 412.62 g/mol. Its IUPAC name is N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine.

Molecular Properties

Compound NameN-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine
PubChem CID163548036
Molecular FormulaC25H40N4O
Molecular Weight412.62 g/mol
Exact Mass412.32
IUPAC NameN-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine
SMILESC1=CCNC(NC2CCN(CC3C=CC(OCCCN4CCCCC4)=CC3)CC2)=C1
InChIInChI=1S/C25H40N4O/c1-4-15-28(16-5-1)17-6-20-30-24-10-8-22(9-11-24)21-29-18-12-23(13-19-29)27-25-7-2-3-14-26-25/h2-3,7-8,10-11,22-23,26-27H,1,4-6,9,12-21H2
InChIKeyFGSMHHCYWJQHRF-UHFFFAOYSA-N
XLogP3.39
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine?
The IUPAC name of N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine (CID 163548036) is N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine.
What is the SMILES notation for N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine?
The canonical SMILES for N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine is C1=CCNC(NC2CCN(CC3C=CC(OCCCN4CCCCC4)=CC3)CC2)=C1.
What is the InChIKey of N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine?
The InChIKey is FGSMHHCYWJQHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O/c1-4-15-28(16-5-1)17-6-20-30-24-10-8-22(9-11-24)21-29-18-12-23(13-19-29)27-25-7-2-3-14-26-25/h2-3,7-8,10-11,22-23,26-27H,1,4-6,9,12-21H2.
What are the key properties of N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine?
N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine has a molecular weight of 412.62 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,2-dihydropyridin-6-amine is sourced from PubChem (CID 163548036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).