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

C29H39N3O2 — CID 58313311

IUPACN,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide
SMILESC=CCN1CCC2CCCC(C1)N2Cc1ccc(C(=O)N(CC)CC)cc1-c1cccc(O)c1
InChIInChI=1S/C29H39N3O2/c1-4-16-30-17-15-25-10-8-11-26(21-30)32(25)20-24-14-13-23(29(34)31(5-2)6-3)19-28(24)22-9-7-12-27(33)18-22/h4,7,9,12-14,18-19,25-26,33H,1,5-6,8,10-11,15-17,20-21H2,2-3H3
InChIKeyMJZHOCDZAFPRLE-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.16
Rot. Bonds8

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

N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide (PubChem CID 58313311) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide
PubChem CID58313311
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC NameN,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide
SMILESC=CCN1CCC2CCCC(C1)N2Cc1ccc(C(=O)N(CC)CC)cc1-c1cccc(O)c1
InChIInChI=1S/C29H39N3O2/c1-4-16-30-17-15-25-10-8-11-26(21-30)32(25)20-24-14-13-23(29(34)31(5-2)6-3)19-28(24)22-9-7-12-27(33)18-22/h4,7,9,12-14,18-19,25-26,33H,1,5-6,8,10-11,15-17,20-21H2,2-3H3
InChIKeyMJZHOCDZAFPRLE-UHFFFAOYSA-N
XLogP5.16
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
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-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
The IUPAC name of N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide (CID 58313311) is N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide is C=CCN1CCC2CCCC(C1)N2Cc1ccc(C(=O)N(CC)CC)cc1-c1cccc(O)c1.
What is the InChIKey of N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
The InChIKey is MJZHOCDZAFPRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-4-16-30-17-15-25-10-8-11-26(21-30)32(25)20-24-14-13-23(29(34)31(5-2)6-3)19-28(24)22-9-7-12-27(33)18-22/h4,7,9,12-14,18-19,25-26,33H,1,5-6,8,10-11,15-17,20-21H2,2-3H3.
What are the key properties of N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide?
N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide has a molecular weight of 461.65 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(3-hydroxyphenyl)-4-[(3-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-10-yl)methyl]benzamide is sourced from PubChem (CID 58313311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).