N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide

C29H39N3O2 — CID 53257965

IUPACN,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide
SMILESC=CCN1CC2CCCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIInChI=1S/C29H39N3O2/c1-5-18-30-20-25-11-9-12-26(21-30)32(25)28(24-10-8-13-27(19-24)34-4)22-14-16-23(17-15-22)29(33)31(6-2)7-3/h5,8,10,13-17,19,25-26,28H,1,6-7,9,11-12,18,20-21H2,2-4H3
InChIKeyURMGLCMETFBNDV-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.99
Rot. Bonds9

About N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide

N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide (PubChem CID 53257965) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide
PubChem CID53257965
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC NameN,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide
SMILESC=CCN1CC2CCCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1
InChIInChI=1S/C29H39N3O2/c1-5-18-30-20-25-11-9-12-26(21-30)32(25)28(24-10-8-13-27(19-24)34-4)22-14-16-23(17-15-22)29(33)31(6-2)7-3/h5,8,10,13-17,19,25-26,28H,1,6-7,9,11-12,18,20-21H2,2-4H3
InChIKeyURMGLCMETFBNDV-UHFFFAOYSA-N
XLogP4.99
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide (CID 53257965) is N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide is C=CCN1CC2CCCC(C1)N2C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1.
What is the InChIKey of N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide?
The InChIKey is URMGLCMETFBNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-5-18-30-20-25-11-9-12-26(21-30)32(25)28(24-10-8-13-27(19-24)34-4)22-14-16-23(17-15-22)29(33)31(6-2)7-3/h5,8,10,13-17,19,25-26,28H,1,6-7,9,11-12,18,20-21H2,2-4H3.
What are the key properties of N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide?
N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide has a molecular weight of 461.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)methyl]benzamide is sourced from PubChem (CID 53257965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).