N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide

C28H41N3O2 — CID 71124652

IUPACN-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)c1
InChIInChI=1S/C28H41N3O2/c1-20-10-9-11-25(16-20)28(32)29-17-24-18-31(19-24)23(4)26-12-13-27(22(3)21(26)2)33-15-8-7-14-30(5)6/h9-13,16,23-24H,7-8,14-15,17-19H2,1-6H3,(H,29,32)
InChIKeyFDBMXPVEJZFMIN-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.76
Rot. Bonds11

About N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide

N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide (PubChem CID 71124652) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
PubChem CID71124652
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC NameN-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)c1
InChIInChI=1S/C28H41N3O2/c1-20-10-9-11-25(16-20)28(32)29-17-24-18-31(19-24)23(4)26-12-13-27(22(3)21(26)2)33-15-8-7-14-30(5)6/h9-13,16,23-24H,7-8,14-15,17-19H2,1-6H3,(H,29,32)
InChIKeyFDBMXPVEJZFMIN-UHFFFAOYSA-N
XLogP4.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide (CID 71124652) is N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)c1.
What is the InChIKey of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
The InChIKey is FDBMXPVEJZFMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-20-10-9-11-25(16-20)28(32)29-17-24-18-31(19-24)23(4)26-12-13-27(22(3)21(26)2)33-15-8-7-14-30(5)6/h9-13,16,23-24H,7-8,14-15,17-19H2,1-6H3,(H,29,32).
What are the key properties of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide has a molecular weight of 451.66 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 71124652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).