N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

C37H45N3O — CID 132527173

IUPACN,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILESC[C@@H](c1ccccc1)N1[C@H]2CC[C@H](C2)[C@@H]1CN(C[C@H]1[C@@H]2CC[C@@H](C2)N1[C@@H](C)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C37H45N3O/c1-26(28-12-6-3-7-13-28)39-33-20-18-31(22-33)35(39)24-38(37(41)30-16-10-5-11-17-30)25-36-32-19-21-34(23-32)40(36)27(2)29-14-8-4-9-15-29/h3-17,26-27,31-36H,18-25H2,1-2H3/t26-,27-,31+,32+,33-,34-,35-,36-/m0/s1
InChIKeyBSUXPSPGSACBDD-ZVNXMCHMSA-N
MW547.79 g/mol
LogP7.36
Rot. Bonds9

About N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide

N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (PubChem CID 132527173) has the molecular formula C37H45N3O and a molecular weight of 547.79 g/mol. Its IUPAC name is N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
PubChem CID132527173
Molecular FormulaC37H45N3O
Molecular Weight547.79 g/mol
Exact Mass547.36
IUPAC NameN,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide
SMILESC[C@@H](c1ccccc1)N1[C@H]2CC[C@H](C2)[C@@H]1CN(C[C@H]1[C@@H]2CC[C@@H](C2)N1[C@@H](C)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C37H45N3O/c1-26(28-12-6-3-7-13-28)39-33-20-18-31(22-33)35(39)24-38(37(41)30-16-10-5-11-17-30)25-36-32-19-21-34(23-32)40(36)27(2)29-14-8-4-9-15-29/h3-17,26-27,31-36H,18-25H2,1-2H3/t26-,27-,31+,32+,33-,34-,35-,36-/m0/s1
InChIKeyBSUXPSPGSACBDD-ZVNXMCHMSA-N
XLogP7.36
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.79
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,3S,4S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 25324057
[(1S,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 102488734
(1R,3S,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 132564041
2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carbaldehyde
CID 135072267
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 22118809
(1S,3S,4R,6S)-6-hydroxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565055
8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 70025328
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
(1S,3S,4R,6S)-3-(methoxymethoxymethyl)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]octan-6-ol
CID 118939724
9-(1-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 55105792
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The IUPAC name of N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide (CID 132527173) is N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide.
What is the SMILES notation for N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The canonical SMILES for N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is C[C@@H](c1ccccc1)N1[C@H]2CC[C@H](C2)[C@@H]1CN(C[C@H]1[C@@H]2CC[C@@H](C2)N1[C@@H](C)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
The InChIKey is BSUXPSPGSACBDD-ZVNXMCHMSA-N. The full InChI is InChI=1S/C37H45N3O/c1-26(28-12-6-3-7-13-28)39-33-20-18-31(22-33)35(39)24-38(37(41)30-16-10-5-11-17-30)25-36-32-19-21-34(23-32)40(36)27(2)29-14-8-4-9-15-29/h3-17,26-27,31-36H,18-25H2,1-2H3/t26-,27-,31+,32+,33-,34-,35-,36-/m0/s1.
What are the key properties of N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide?
N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide has a molecular weight of 547.79 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[(1S,3R,4R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-3-yl]methyl]benzamide is sourced from PubChem (CID 132527173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).