3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine

C27H50N6 — CID 46937404

IUPAC3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine
SMILESCC1CCCCN1CCCNCc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C27H50N6/c1-25-7-2-3-20-33(25)21-6-15-31-23-26-8-10-27(11-9-26)24-32-19-5-14-29-17-16-28-12-4-13-30-18-22-32/h8-11,25,28-31H,2-7,12-24H2,1H3
InChIKeyVFWDQVDQNJPQIH-UHFFFAOYSA-N
MW458.74 g/mol
LogP2.41
Rot. Bonds8

About 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine

3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine (PubChem CID 46937404) has the molecular formula C27H50N6 and a molecular weight of 458.74 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine
PubChem CID46937404
Molecular FormulaC27H50N6
Molecular Weight458.74 g/mol
Exact Mass458.41
IUPAC Name3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine
SMILESCC1CCCCN1CCCNCc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C27H50N6/c1-25-7-2-3-20-33(25)21-6-15-31-23-26-8-10-27(11-9-26)24-32-19-5-14-29-17-16-28-12-4-13-30-18-22-32/h8-11,25,28-31H,2-7,12-24H2,1H3
InChIKeyVFWDQVDQNJPQIH-UHFFFAOYSA-N
XLogP2.41
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine (CID 46937404) is 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine is CC1CCCCN1CCCNCc1ccc(CN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
The InChIKey is VFWDQVDQNJPQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N6/c1-25-7-2-3-20-33(25)21-6-15-31-23-26-8-10-27(11-9-26)24-32-19-5-14-29-17-16-28-12-4-13-30-18-22-32/h8-11,25,28-31H,2-7,12-24H2,1H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine?
3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine has a molecular weight of 458.74 g/mol, XLogP of 2.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 46937404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).