N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C24H24ClN3O2 — CID 139500055

IUPACN-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCC1CN(Cc2ccc3c(c2)CCc2c(C(=O)NCc4ccc(Cl)cc4)noc2-3)C1
InChIInChI=1S/C24H24ClN3O2/c1-15-12-28(13-15)14-17-4-8-20-18(10-17)5-9-21-22(27-30-23(20)21)24(29)26-11-16-2-6-19(25)7-3-16/h2-4,6-8,10,15H,5,9,11-14H2,1H3,(H,26,29)
InChIKeyVKBNZIHSUITZDJ-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.48
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 139500055) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID139500055
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC NameN-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCC1CN(Cc2ccc3c(c2)CCc2c(C(=O)NCc4ccc(Cl)cc4)noc2-3)C1
InChIInChI=1S/C24H24ClN3O2/c1-15-12-28(13-15)14-17-4-8-20-18(10-17)5-9-21-22(27-30-23(20)21)24(29)26-11-16-2-6-19(25)7-3-16/h2-4,6-8,10,15H,5,9,11-14H2,1H3,(H,26,29)
InChIKeyVKBNZIHSUITZDJ-UHFFFAOYSA-N
XLogP4.48
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-[(4-chlorophenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171950
1-[[3-(2,2-diphenylpropylcarbamoyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67172249
1-[[3-[(2-phenoxyphenyl)methylcarbamoyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171368
1-[[3-(4-propylphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67167733
1-[[3-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 67171593
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253431
4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 60515982
N-[(4-chlorophenyl)methyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954044
7-methoxy-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253421
3-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119848746
5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51940380
N-[(4-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257604

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 139500055) is N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is CC1CN(Cc2ccc3c(c2)CCc2c(C(=O)NCc4ccc(Cl)cc4)noc2-3)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is VKBNZIHSUITZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-15-12-28(13-15)14-17-4-8-20-18(10-17)5-9-21-22(27-30-23(20)21)24(29)26-11-16-2-6-19(25)7-3-16/h2-4,6-8,10,15H,5,9,11-14H2,1H3,(H,26,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 421.93 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-[(3-methylazetidin-1-yl)methyl]-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 139500055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).