[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane

C27H39N3O3 — CID 91280802

IUPAC[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane
SMILESCC.COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CNCc1ccccc1
InChIInChI=1S/C25H33N3O3.C2H6/c1-18-11-12-24(30-2)23(13-18)27-25(29)31-22-14-20-9-6-10-21(15-22)28(20)17-26-16-19-7-4-3-5-8-19;1-2/h3-5,7-8,11-13,20-22,26H,6,9-10,14-17H2,1-2H3,(H,27,29);1-2H3
InChIKeyVGNIFPVCETVOBH-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.71
Rot. Bonds7

About [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane

[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane (PubChem CID 91280802) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane.

Molecular Properties

Compound Name[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane
PubChem CID91280802
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane
SMILESCC.COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CNCc1ccccc1
InChIInChI=1S/C25H33N3O3.C2H6/c1-18-11-12-24(30-2)23(13-18)27-25(29)31-22-14-20-9-6-10-21(15-22)28(20)17-26-16-19-7-4-3-5-8-19;1-2/h3-5,7-8,11-13,20-22,26H,6,9-10,14-17H2,1-2H3,(H,27,29);1-2H3
InChIKeyVGNIFPVCETVOBH-UHFFFAOYSA-N
XLogP5.71
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane with MolForge

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Related Compounds

1-benzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4694869
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CID 108996806
2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
2-(benzylcarbamoylamino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 24559532
1-N-benzyl-4-N-(2-methoxy-5-methylphenyl)benzene-1,4-dicarboxamide
CID 109046739
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
4-N-(2-methoxy-5-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148181
cis-(1S,2R)-N-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 868729
2-[benzyl(oxolan-2-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 55995832
N-(2-methoxy-5-methylphenyl)-2-(2-methylpiperidin-1-yl)-2-phenylacetamide
CID 3636513
[9-[8-[4-[2-[4-[[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]octyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate
CID 146771446
[9-[6-[(4-iodophenyl)methylamino]hexyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-methoxy-5-methylphenyl)carbamic acid
CID 67498949

Frequently Asked Questions

What is the IUPAC name of [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane?
The IUPAC name of [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane (CID 91280802) is [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane.
What is the SMILES notation for [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane?
The canonical SMILES for [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane is CC.COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CNCc1ccccc1.
What is the InChIKey of [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane?
The InChIKey is VGNIFPVCETVOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.C2H6/c1-18-11-12-24(30-2)23(13-18)27-25(29)31-22-14-20-9-6-10-21(15-22)28(20)17-26-16-19-7-4-3-5-8-19;1-2/h3-5,7-8,11-13,20-22,26H,6,9-10,14-17H2,1-2H3,(H,27,29);1-2H3.
What are the key properties of [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane?
[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane has a molecular weight of 453.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane is sourced from PubChem (CID 91280802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).