3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide

C25H29ClN2O3 — CID 138543845

IUPAC3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide
SMILESCC1(C)CC(NC(=O)C2(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CCC2)CCO1
InChIInChI=1S/C25H29ClN2O3/c1-24(2)16-21(11-14-31-24)28-23(30)25(12-4-13-25)18-7-9-20(10-8-18)27-22(29)17-5-3-6-19(26)15-17/h3,5-10,15,21H,4,11-14,16H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyALCFXCSKYMRKQL-UHFFFAOYSA-N
MW440.97 g/mol
LogP5.09
Rot. Bonds5

About 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide

3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide (PubChem CID 138543845) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide
PubChem CID138543845
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide
SMILESCC1(C)CC(NC(=O)C2(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CCC2)CCO1
InChIInChI=1S/C25H29ClN2O3/c1-24(2)16-21(11-14-31-24)28-23(30)25(12-4-13-25)18-7-9-20(10-8-18)27-22(29)17-5-3-6-19(26)15-17/h3,5-10,15,21H,4,11-14,16H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyALCFXCSKYMRKQL-UHFFFAOYSA-N
XLogP5.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-[1-(oxan-3-ylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 138543840
3-chloro-N-[4-[1-(ethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821535
3-chloro-N-[4-[1-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamoyl]cyclobutyl]phenyl]benzamide
CID 155074435
3-chloro-N-[4-[1-(phenylsulfanylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 170106617
3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]-3-hydroxy-3-methylcyclobutyl]phenyl]benzamide
CID 138554359
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
1-(4-acetamidophenyl)-N-cyclopentylcyclobutane-1-carboxamide
CID 53110546
3-[[1-(3-chlorophenyl)cyclohexanecarbonyl]amino]-N-cyclopropylbenzamide
CID 134047957
3-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981202
3-[(3-chlorobenzoyl)amino]-N-cyclohexylbenzamide
CID 17170567
1-(4-chlorophenyl)-N-(3,3-dimethylcyclopentyl)cyclopropane-1-carboxamide
CID 115881748
1-(4-acetamidophenyl)-N-cycloheptylcyclohexane-1-carboxamide
CID 53110342

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide (CID 138543845) is 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide is CC1(C)CC(NC(=O)C2(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CCC2)CCO1.
What is the InChIKey of 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide?
The InChIKey is ALCFXCSKYMRKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-24(2)16-21(11-14-31-24)28-23(30)25(12-4-13-25)18-7-9-20(10-8-18)27-22(29)17-5-3-6-19(26)15-17/h3,5-10,15,21H,4,11-14,16H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide?
3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide has a molecular weight of 440.97 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[1-[(2,2-dimethyloxan-4-yl)carbamoyl]cyclobutyl]phenyl]benzamide is sourced from PubChem (CID 138543845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).