N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide

C21H26ClN3O2 — CID 51945831

IUPACN-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-14(2)13-20(26)23-18-9-11-19(12-10-18)24-21(27)25(4)15(3)16-5-7-17(22)8-6-16/h5-12,14-15H,13H2,1-4H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeySLYSYCCEUSURAM-HNNXBMFYSA-N
MW387.91 g/mol
LogP5.55
Rot. Bonds6

About N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide

N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide (PubChem CID 51945831) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide
PubChem CID51945831
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC NameN-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-14(2)13-20(26)23-18-9-11-19(12-10-18)24-21(27)25(4)15(3)16-5-7-17(22)8-6-16/h5-12,14-15H,13H2,1-4H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeySLYSYCCEUSURAM-HNNXBMFYSA-N
XLogP5.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
CID 51944888
N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 134003876
N-(4-chlorophenyl)-3-(dimethylamino)butanamide
CID 123590846
3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 62979253
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 9348120
N-[4-(3-methylbutanoylamino)phenyl]-4-propan-2-ylbenzamide
CID 17194143
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 113221619
2-[acetyl(1-phenylethyl)amino]-N-(4-chlorophenyl)acetamide
CID 113162054
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide (CID 51945831) is N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is SLYSYCCEUSURAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-14(2)13-20(26)23-18-9-11-19(12-10-18)24-21(27)25(4)15(3)16-5-7-17(22)8-6-16/h5-12,14-15H,13H2,1-4H3,(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 387.91 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]-methylcarbamoyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 51945831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).