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

C21H37N3O — CID 139982953

IUPACN-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCNCC1(C2CCNCC2)C=CC(OCCCN2CCCCC2)=CC1
InChIInChI=1S/C21H37N3O/c1-22-18-21(19-8-12-23-13-9-19)10-6-20(7-11-21)25-17-5-16-24-14-3-2-4-15-24/h6-7,10,19,22-23H,2-5,8-9,11-18H2,1H3
InChIKeyYNLFCMXNBCCXCS-UHFFFAOYSA-N
MW347.55 g/mol
LogP2.93
Rot. Bonds8

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

N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 139982953) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine
PubChem CID139982953
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC NameN-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCNCC1(C2CCNCC2)C=CC(OCCCN2CCCCC2)=CC1
InChIInChI=1S/C21H37N3O/c1-22-18-21(19-8-12-23-13-9-19)10-6-20(7-11-21)25-17-5-16-24-14-3-2-4-15-24/h6-7,10,19,22-23H,2-5,8-9,11-18H2,1H3
InChIKeyYNLFCMXNBCCXCS-UHFFFAOYSA-N
XLogP2.93
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine (CID 139982953) is N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine is CNCC1(C2CCNCC2)C=CC(OCCCN2CCCCC2)=CC1.
What is the InChIKey of N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is YNLFCMXNBCCXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-22-18-21(19-8-12-23-13-9-19)10-6-20(7-11-21)25-17-5-16-24-14-3-2-4-15-24/h6-7,10,19,22-23H,2-5,8-9,11-18H2,1H3.
What are the key properties of N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine?
N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 347.55 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-piperidin-4-yl-4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 139982953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).