3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide

C21H27ClN2O — CID 139806981

IUPAC3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCNc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O/c1-14(2)18-6-5-7-19(15(3)4)21(18)24-20(25)12-13-23-17-10-8-16(22)9-11-17/h5-11,14-15,23H,12-13H2,1-4H3,(H,24,25)
InChIKeyDABNNXRCNPBHFP-UHFFFAOYSA-N
MW358.91 g/mol
LogP6.03
Rot. Bonds7

About 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide

3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (PubChem CID 139806981) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
PubChem CID139806981
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCNc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O/c1-14(2)18-6-5-7-19(15(3)4)21(18)24-20(25)12-13-23-17-10-8-16(22)9-11-17/h5-11,14-15,23H,12-13H2,1-4H3,(H,24,25)
InChIKeyDABNNXRCNPBHFP-UHFFFAOYSA-N
XLogP6.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-3-(propan-2-ylamino)propanamide
CID 109011721
1-(4-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 4195925
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
3-[2,6-di(propan-2-yl)anilino]-N-(4-methoxyphenyl)propanamide
CID 109039645
N-(3-acetamidophenyl)-3-[2,6-di(propan-2-yl)anilino]propanamide
CID 109041113
3-(4-chloroanilino)-N-methylpropanamide
CID 10899951
3-(3,4-difluoroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 109036765
3-(4-chloroanilino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 109038195
6-amino-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 22633579
N-(2,6-dichlorophenyl)-3-(4-fluoroanilino)propanamide
CID 109037778
3-(3-chloro-4-fluoroanilino)-N-(2,6-difluorophenyl)propanamide
CID 109038862
3-(3-acetamidoanilino)-N-(4-chlorophenyl)propanamide
CID 109038130

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The IUPAC name of 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (CID 139806981) is 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCNc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The InChIKey is DABNNXRCNPBHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-14(2)18-6-5-7-19(15(3)4)21(18)24-20(25)12-13-23-17-10-8-16(22)9-11-17/h5-11,14-15,23H,12-13H2,1-4H3,(H,24,25).
What are the key properties of 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide has a molecular weight of 358.91 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is sourced from PubChem (CID 139806981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).