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

C28H40ClN3O2 — CID 71124909

IUPAC4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C28H40ClN3O2/c1-19-15-24(9-11-26(19)29)28(33)30-16-23-17-32(18-23)22(4)25-10-12-27(21(3)20(25)2)34-14-8-7-13-31(5)6/h9-12,15,22-23H,7-8,13-14,16-18H2,1-6H3,(H,30,33)
InChIKeyKKINGHORZLLLSR-UHFFFAOYSA-N
MW486.10 g/mol
LogP5.41
Rot. Bonds11

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

4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide (PubChem CID 71124909) has the molecular formula C28H40ClN3O2 and a molecular weight of 486.10 g/mol. Its IUPAC name is 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
PubChem CID71124909
Molecular FormulaC28H40ClN3O2
Molecular Weight486.10 g/mol
Exact Mass485.28
IUPAC Name4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)ccc1Cl
InChIInChI=1S/C28H40ClN3O2/c1-19-15-24(9-11-26(19)29)28(33)30-16-23-17-32(18-23)22(4)25-10-12-27(21(3)20(25)2)34-14-8-7-13-31(5)6/h9-12,15,22-23H,7-8,13-14,16-18H2,1-6H3,(H,30,33)
InChIKeyKKINGHORZLLLSR-UHFFFAOYSA-N
XLogP5.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 55.41
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 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide (CID 71124909) is 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide is Cc1cc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
The InChIKey is KKINGHORZLLLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O2/c1-19-15-24(9-11-26(19)29)28(33)30-16-23-17-32(18-23)22(4)25-10-12-27(21(3)20(25)2)34-14-8-7-13-31(5)6/h9-12,15,22-23H,7-8,13-14,16-18H2,1-6H3,(H,30,33).
What are the key properties of 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide?
4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide has a molecular weight of 486.10 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 71124909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).