2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide

C26H35ClN2O — CID 20776191

IUPAC2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
SMILESC=CCN(C)CCCc1ccc(Cl)c(C(=O)NCC23CC4CC5CC(C2)C5(C4)C3)c1
InChIInChI=1S/C26H35ClN2O/c1-3-8-29(2)9-4-5-18-6-7-23(27)22(11-18)24(30)28-17-25-13-19-10-20-12-21(15-25)26(20,14-19)16-25/h3,6-7,11,19-21H,1,4-5,8-10,12-17H2,2H3,(H,28,30)
InChIKeyPFOXYIXQGUIDCU-UHFFFAOYSA-N
MW427.03 g/mol
LogP5.34
Rot. Bonds9

About 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide

2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide (PubChem CID 20776191) has the molecular formula C26H35ClN2O and a molecular weight of 427.03 g/mol. Its IUPAC name is 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
PubChem CID20776191
Molecular FormulaC26H35ClN2O
Molecular Weight427.03 g/mol
Exact Mass426.24
IUPAC Name2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
SMILESC=CCN(C)CCCc1ccc(Cl)c(C(=O)NCC23CC4CC5CC(C2)C5(C4)C3)c1
InChIInChI=1S/C26H35ClN2O/c1-3-8-29(2)9-4-5-18-6-7-23(27)22(11-18)24(30)28-17-25-13-19-10-20-12-21(15-25)26(20,14-19)16-25/h3,6-7,11,19-21H,1,4-5,8-10,12-17H2,2H3,(H,28,30)
InChIKeyPFOXYIXQGUIDCU-UHFFFAOYSA-N
XLogP5.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
The IUPAC name of 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide (CID 20776191) is 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide is C=CCN(C)CCCc1ccc(Cl)c(C(=O)NCC23CC4CC5CC(C2)C5(C4)C3)c1.
What is the InChIKey of 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
The InChIKey is PFOXYIXQGUIDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O/c1-3-8-29(2)9-4-5-18-6-7-23(27)22(11-18)24(30)28-17-25-13-19-10-20-12-21(15-25)26(20,14-19)16-25/h3,6-7,11,19-21H,1,4-5,8-10,12-17H2,2H3,(H,28,30).
What are the key properties of 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide has a molecular weight of 427.03 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[methyl(prop-2-enyl)amino]propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide is sourced from PubChem (CID 20776191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).