N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide

C30H41N3O2 — CID 58313276

IUPACN,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide
SMILESC=CCN1C2CCCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIInChI=1S/C30H41N3O2/c1-5-19-33-26-11-9-12-27(33)22-32(20-18-26)29(25-10-8-13-28(21-25)35-4)23-14-16-24(17-15-23)30(34)31(6-2)7-3/h5,8,10,13-17,21,26-27,29H,1,6-7,9,11-12,18-20,22H2,2-4H3
InChIKeyWLYRPZMYTPWHMM-UHFFFAOYSA-N
MW475.68 g/mol
LogP5.38
Rot. Bonds9

About N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide

N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide (PubChem CID 58313276) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide
PubChem CID58313276
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC NameN,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide
SMILESC=CCN1C2CCCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2
InChIInChI=1S/C30H41N3O2/c1-5-19-33-26-11-9-12-27(33)22-32(20-18-26)29(25-10-8-13-28(21-25)35-4)23-14-16-24(17-15-23)30(34)31(6-2)7-3/h5,8,10,13-17,21,26-27,29H,1,6-7,9,11-12,18-20,22H2,2-4H3
InChIKeyWLYRPZMYTPWHMM-UHFFFAOYSA-N
XLogP5.38
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.38
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)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide (CID 58313276) is N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide is C=CCN1C2CCCC1CN(C(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2.
What is the InChIKey of N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide?
The InChIKey is WLYRPZMYTPWHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-5-19-33-26-11-9-12-27(33)22-32(20-18-26)29(25-10-8-13-28(21-25)35-4)23-14-16-24(17-15-23)30(34)31(6-2)7-3/h5,8,10,13-17,21,26-27,29H,1,6-7,9,11-12,18-20,22H2,2-4H3.
What are the key properties of N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide?
N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide has a molecular weight of 475.68 g/mol, XLogP of 5.38, 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)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide is sourced from PubChem (CID 58313276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).