4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide

C23H27ClN4O3 — CID 123150260

IUPAC4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cc(/C=N/CC2CN(C(=O)c3ccc(Cl)cc3)C2)c(N)cc1C
InChIInChI=1S/C23H27ClN4O3/c1-15-9-21(25)18(10-20(15)22(29)27-7-8-31-2)12-26-11-16-13-28(14-16)23(30)17-3-5-19(24)6-4-17/h3-6,9-10,12,16H,7-8,11,13-14,25H2,1-2H3,(H,27,29)/b26-12+
InChIKeyQDCXBGICIAUZPD-RPPGKUMJSA-N
MW442.95 g/mol
LogP2.80
Rot. Bonds8

About 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide

4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide (PubChem CID 123150260) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide
PubChem CID123150260
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cc(/C=N/CC2CN(C(=O)c3ccc(Cl)cc3)C2)c(N)cc1C
InChIInChI=1S/C23H27ClN4O3/c1-15-9-21(25)18(10-20(15)22(29)27-7-8-31-2)12-26-11-16-13-28(14-16)23(30)17-3-5-19(24)6-4-17/h3-6,9-10,12,16H,7-8,11,13-14,25H2,1-2H3,(H,27,29)/b26-12+
InChIKeyQDCXBGICIAUZPD-RPPGKUMJSA-N
XLogP2.80
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
The IUPAC name of 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide (CID 123150260) is 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide.
What is the SMILES notation for 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
The canonical SMILES for 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide is COCCNC(=O)c1cc(/C=N/CC2CN(C(=O)c3ccc(Cl)cc3)C2)c(N)cc1C.
What is the InChIKey of 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
The InChIKey is QDCXBGICIAUZPD-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-15-9-21(25)18(10-20(15)22(29)27-7-8-31-2)12-26-11-16-13-28(14-16)23(30)17-3-5-19(24)6-4-17/h3-6,9-10,12,16H,7-8,11,13-14,25H2,1-2H3,(H,27,29)/b26-12+.
What are the key properties of 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide?
4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide has a molecular weight of 442.95 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyliminomethyl]-N-(2-methoxyethyl)-2-methylbenzamide is sourced from PubChem (CID 123150260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).