N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide

C25H29ClN2O2 — CID 19381000

IUPACN-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C25H29ClN2O2/c1-2-30-15-24(29)27-18-9-11-28(12-10-18)16-25-14-21(19-5-3-4-6-22(19)25)20-8-7-17(26)13-23(20)25/h3-8,13,18,21H,2,9-12,14-16H2,1H3,(H,27,29)
InChIKeyDCGVKDWKDRCUGP-UHFFFAOYSA-N
MW424.97 g/mol
LogP4.09
Rot. Bonds6

About N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide

N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide (PubChem CID 19381000) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide
PubChem CID19381000
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC NameN-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C25H29ClN2O2/c1-2-30-15-24(29)27-18-9-11-28(12-10-18)16-25-14-21(19-5-3-4-6-22(19)25)20-8-7-17(26)13-23(20)25/h3-8,13,18,21H,2,9-12,14-16H2,1H3,(H,27,29)
InChIKeyDCGVKDWKDRCUGP-UHFFFAOYSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide?
The IUPAC name of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide (CID 19381000) is N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide is CCOCC(=O)NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide?
The InChIKey is DCGVKDWKDRCUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-2-30-15-24(29)27-18-9-11-28(12-10-18)16-25-14-21(19-5-3-4-6-22(19)25)20-8-7-17(26)13-23(20)25/h3-8,13,18,21H,2,9-12,14-16H2,1H3,(H,27,29).
What are the key properties of N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide?
N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide has a molecular weight of 424.97 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-ethoxyacetamide is sourced from PubChem (CID 19381000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).