N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide

C28H36N2O — CID 10273422

IUPACN,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide
SMILESCCCN1C2CCC1CC(=C(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIInChI=1S/C28H36N2O/c1-4-18-30-25-16-17-26(30)20-24(19-25)27(21-10-8-7-9-11-21)22-12-14-23(15-13-22)28(31)29(5-2)6-3/h7-15,25-26H,4-6,16-20H2,1-3H3
InChIKeyCLYBTDNNANXCCM-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.01
Rot. Bonds7

About N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide

N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide (PubChem CID 10273422) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide
PubChem CID10273422
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC NameN,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide
SMILESCCCN1C2CCC1CC(=C(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIInChI=1S/C28H36N2O/c1-4-18-30-25-16-17-26(30)20-24(19-25)27(21-10-8-7-9-11-21)22-12-14-23(15-13-22)28(31)29(5-2)6-3/h7-15,25-26H,4-6,16-20H2,1-3H3
InChIKeyCLYBTDNNANXCCM-UHFFFAOYSA-N
XLogP6.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide (CID 10273422) is N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide is CCCN1C2CCC1CC(=C(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2.
What is the InChIKey of N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide?
The InChIKey is CLYBTDNNANXCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-4-18-30-25-16-17-26(30)20-24(19-25)27(21-10-8-7-9-11-21)22-12-14-23(15-13-22)28(31)29(5-2)6-3/h7-15,25-26H,4-6,16-20H2,1-3H3.
What are the key properties of N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide?
N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide has a molecular weight of 416.61 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[phenyl-(8-propyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide is sourced from PubChem (CID 10273422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).