N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide

C22H25N3O3 — CID 46478274

IUPACN-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-14-8-11-18(24-22(28)17-9-10-17)13-19(14)25-20(26)12-15(2)23-21(27)16-6-4-3-5-7-16/h3-8,11,13,15,17H,9-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyMGEJEHAZAFEUMP-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.49
Rot. Bonds7

About N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide

N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide (PubChem CID 46478274) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide
PubChem CID46478274
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CC(C)NC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-14-8-11-18(24-22(28)17-9-10-17)13-19(14)25-20(26)12-15(2)23-21(27)16-6-4-3-5-7-16/h3-8,11,13,15,17H,9-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyMGEJEHAZAFEUMP-UHFFFAOYSA-N
XLogP3.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-amino-3-phenylpropanoyl)amino]-4-methylphenyl]cyclopropanecarboxamide
CID 119949945
2-[2-[5-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108665
N-[4-[3-(diethylsulfamoyl)-4-methylanilino]-4-oxobutan-2-yl]benzamide
CID 46817764
N-[3-[3-(cyclopropanecarbonylamino)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55573209
N-[4-methyl-3-[[(2S)-3-methylbutan-2-yl]carbamoylamino]phenyl]cyclopropanecarboxamide
CID 94692031
4-(benzenesulfonamido)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzamide
CID 55711862
N-[3-(3,3-diphenylpropylcarbamoylamino)-4-methylphenyl]cyclopropanecarboxamide
CID 55742072
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367
1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17201637
N-[4-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 87001216
N-[4-methyl-3-(3-piperidin-3-ylbutanoylamino)phenyl]cyclopropanecarboxamide;hydrochloride
CID 119725834
N-[3-[[2-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-2-oxoethyl]amino]-4-methylphenyl]benzamide
CID 52703680

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide (CID 46478274) is N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide is Cc1ccc(NC(=O)C2CC2)cc1NC(=O)CC(C)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide?
The InChIKey is MGEJEHAZAFEUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-8-11-18(24-22(28)17-9-10-17)13-19(14)25-20(26)12-15(2)23-21(27)16-6-4-3-5-7-16/h3-8,11,13,15,17H,9-10,12H2,1-2H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide?
N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide has a molecular weight of 379.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46478274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).