3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide

C22H28N4O3 — CID 78773473

IUPAC3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H28N4O3/c1-14(2)19(26-22(29)25-16-8-6-5-7-9-16)21(28)24-18-12-10-17(11-13-18)23-20(27)15(3)4/h5-15,19H,1-4H3,(H,23,27)(H,24,28)(H2,25,26,29)
InChIKeyCJNHWRHXFVCRDB-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.07
Rot. Bonds7

About 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide

3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide (PubChem CID 78773473) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
PubChem CID78773473
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H28N4O3/c1-14(2)19(26-22(29)25-16-8-6-5-7-9-16)21(28)24-18-12-10-17(11-13-18)23-20(27)15(3)4/h5-15,19H,1-4H3,(H,23,27)(H,24,28)(H2,25,26,29)
InChIKeyCJNHWRHXFVCRDB-UHFFFAOYSA-N
XLogP4.07
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
N-(3,5-difluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134061504
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344
(2R)-N-[(2-fluorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 26002082
N-(1-amino-1-oxopropan-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134045604
(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8502241
N-(4-anilinophenyl)-2-(carbamoylamino)-3-methylbutanamide
CID 46467490
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
2-methyl-N-[4-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945466
2-methyl-N-[4-[[(2S)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945465
(2R)-3-methyl-N-(1-methylpyrazol-3-yl)-2-(phenylcarbamoylamino)butanamide
CID 95322287
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide (CID 78773473) is 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide is CC(C)C(=O)Nc1ccc(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1.
What is the InChIKey of 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide?
The InChIKey is CJNHWRHXFVCRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14(2)19(26-22(29)25-16-8-6-5-7-9-16)21(28)24-18-12-10-17(11-13-18)23-20(27)15(3)4/h5-15,19H,1-4H3,(H,23,27)(H,24,28)(H2,25,26,29).
What are the key properties of 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide?
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide has a molecular weight of 396.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 78773473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).