2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide

C26H37ClN2O — CID 20776188

IUPAC2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
SMILESCCN(CC)CCCc1ccc(Cl)c(C(=O)NCC23CC4CC5CC(C2)C5(C4)C3)c1
InChIInChI=1S/C26H37ClN2O/c1-3-29(4-2)9-5-6-18-7-8-23(27)22(11-18)24(30)28-17-25-13-19-10-20-12-21(15-25)26(20,14-19)16-25/h7-8,11,19-21H,3-6,9-10,12-17H2,1-2H3,(H,28,30)
InChIKeyIGQQPIMVZBCSJC-UHFFFAOYSA-N
MW429.05 g/mol
LogP5.56
Rot. Bonds9

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

2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide (PubChem CID 20776188) has the molecular formula C26H37ClN2O and a molecular weight of 429.05 g/mol. Its IUPAC name is 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
PubChem CID20776188
Molecular FormulaC26H37ClN2O
Molecular Weight429.05 g/mol
Exact Mass428.26
IUPAC Name2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
SMILESCCN(CC)CCCc1ccc(Cl)c(C(=O)NCC23CC4CC5CC(C2)C5(C4)C3)c1
InChIInChI=1S/C26H37ClN2O/c1-3-29(4-2)9-5-6-18-7-8-23(27)22(11-18)24(30)28-17-25-13-19-10-20-12-21(15-25)26(20,14-19)16-25/h7-8,11,19-21H,3-6,9-10,12-17H2,1-2H3,(H,28,30)
InChIKeyIGQQPIMVZBCSJC-UHFFFAOYSA-N
XLogP5.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.05
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
The IUPAC name of 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide (CID 20776188) is 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide is CCN(CC)CCCc1ccc(Cl)c(C(=O)NCC23CC4CC5CC(C2)C5(C4)C3)c1.
What is the InChIKey of 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
The InChIKey is IGQQPIMVZBCSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O/c1-3-29(4-2)9-5-6-18-7-8-23(27)22(11-18)24(30)28-17-25-13-19-10-20-12-21(15-25)26(20,14-19)16-25/h7-8,11,19-21H,3-6,9-10,12-17H2,1-2H3,(H,28,30).
What are the key properties of 2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide?
2-chloro-5-[3-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide has a molecular weight of 429.05 g/mol, XLogP of 5.56, 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-(diethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide is sourced from PubChem (CID 20776188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).