5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine

C21H31N3O — CID 68657617

IUPAC5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine
SMILESCOC1=CC=C(c2ccc(NCCCC3CCN(C)CC3)nc2)CC1
InChIInChI=1S/C21H31N3O/c1-24-14-11-17(12-15-24)4-3-13-22-21-10-7-19(16-23-21)18-5-8-20(25-2)9-6-18/h5,7-8,10,16-17H,3-4,6,9,11-15H2,1-2H3,(H,22,23)
InChIKeyXBLFIOAUQQBTNB-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.32
Rot. Bonds7

About 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine

5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine (PubChem CID 68657617) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine
PubChem CID68657617
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine
SMILESCOC1=CC=C(c2ccc(NCCCC3CCN(C)CC3)nc2)CC1
InChIInChI=1S/C21H31N3O/c1-24-14-11-17(12-15-24)4-3-13-22-21-10-7-19(16-23-21)18-5-8-20(25-2)9-6-18/h5,7-8,10,16-17H,3-4,6,9,11-15H2,1-2H3,(H,22,23)
InChIKeyXBLFIOAUQQBTNB-UHFFFAOYSA-N
XLogP4.32
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine with MolForge

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Related Compounds

5-(1-chlorobenzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine
CID 68658202
5-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridin-2-amine
CID 114515987
methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
CID 68657468
N-(3-cyclopropylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 115637573
5-methoxy-N-[2-(4-methylcyclohexyl)ethyl]pyridin-2-amine
CID 106504121
N-[2-(1-methylpiperidin-4-yl)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-amine
CID 114515997
3-[6-(2-methoxyethylamino)-3-pyridinyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 53357956
5-tert-butyl-N-[2-(4-methylpiperidin-1-yl)ethyl]pyridin-2-amine
CID 107874553
N-(3-cyclopropylpropyl)pyrazin-2-amine
CID 115637555
N-cyclopropyl-N'-(5-methoxy-2-pyridinyl)propane-1,3-diamine
CID 106504375
5-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 60856626
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine?
The IUPAC name of 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine (CID 68657617) is 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine.
What is the SMILES notation for 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine?
The canonical SMILES for 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine is COC1=CC=C(c2ccc(NCCCC3CCN(C)CC3)nc2)CC1.
What is the InChIKey of 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine?
The InChIKey is XBLFIOAUQQBTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-24-14-11-17(12-15-24)4-3-13-22-21-10-7-19(16-23-21)18-5-8-20(25-2)9-6-18/h5,7-8,10,16-17H,3-4,6,9,11-15H2,1-2H3,(H,22,23).
What are the key properties of 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine?
5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine has a molecular weight of 341.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine is sourced from PubChem (CID 68657617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).