3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide

C20H25ClN2O — CID 109021704

IUPAC3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide
SMILESCC(C)(C)c1ccc(NCCC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H25ClN2O/c1-20(2,3)16-6-10-18(11-7-16)22-13-12-19(24)23-14-15-4-8-17(21)9-5-15/h4-11,22H,12-14H2,1-3H3,(H,23,24)
InChIKeyMRNKQVIDMXFQOI-UHFFFAOYSA-N
MW344.89 g/mol
LogP4.76
Rot. Bonds6

About 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide

3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide (PubChem CID 109021704) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide
PubChem CID109021704
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide
SMILESCC(C)(C)c1ccc(NCCC(=O)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H25ClN2O/c1-20(2,3)16-6-10-18(11-7-16)22-13-12-19(24)23-14-15-4-8-17(21)9-5-15/h4-11,22H,12-14H2,1-3H3,(H,23,24)
InChIKeyMRNKQVIDMXFQOI-UHFFFAOYSA-N
XLogP4.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-tert-butylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019825
N-[(4-tert-butylphenyl)methyl]-2-(4-chloroanilino)acetamide
CID 68695951
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
3-(4-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 109027936
1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one
CID 5299877
N-[(4-chlorophenyl)methyl]-3-(2,6-difluoroanilino)propanamide
CID 109021782
N-[(4-chlorophenyl)methyl]-3-(2-fluoroanilino)propanamide
CID 109021705
N-[(4-chlorophenyl)methyl]-3-(3-methoxyanilino)propanamide
CID 109021721
3-(4-chloroanilino)-N-methylpropanamide
CID 10899951
3-(3,4-dichloroanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019889
N-[(4-chlorophenyl)methyl]-3-(2-ethylanilino)propanamide
CID 109021695
3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide (CID 109021704) is 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide is CC(C)(C)c1ccc(NCCC(=O)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
The InChIKey is MRNKQVIDMXFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-20(2,3)16-6-10-18(11-7-16)22-13-12-19(24)23-14-15-4-8-17(21)9-5-15/h4-11,22H,12-14H2,1-3H3,(H,23,24).
What are the key properties of 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide?
3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide has a molecular weight of 344.89 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 109021704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).