N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C21H25ClN4O3 — CID 55962435

IUPACN-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(NC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C21H25ClN4O3/c1-12(2)18(26-19(27)15-4-8-16(22)9-5-15)20(28)24-13(3)14-6-10-17(11-7-14)25-21(23)29/h4-13,18H,1-3H3,(H,24,28)(H,26,27)(H3,23,25,29)
InChIKeyXDBYNAHRXNWXSS-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.46
Rot. Bonds7

About N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 55962435) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID55962435
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(NC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C21H25ClN4O3/c1-12(2)18(26-19(27)15-4-8-16(22)9-5-15)20(28)24-13(3)14-6-10-17(11-7-14)25-21(23)29/h4-13,18H,1-3H3,(H,24,28)(H,26,27)(H3,23,25,29)
InChIKeyXDBYNAHRXNWXSS-UHFFFAOYSA-N
XLogP3.46
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55595814
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
4-(carbamoylamino)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 2454749
4-methyl-N-[3-methyl-1-oxo-1-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]butan-2-yl]benzamide
CID 55962364
N-[1-[4-(carbamoylamino)phenyl]ethyl]-3,4-difluorobenzamide
CID 47034204
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 55321132
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-methylbutanamide
CID 43695581
4-chloro-N-[1-[4-(methanesulfonamido)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46521295
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24601515
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119288546

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 55962435) is N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(NC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is XDBYNAHRXNWXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-12(2)18(26-19(27)15-4-8-16(22)9-5-15)20(28)24-13(3)14-6-10-17(11-7-14)25-21(23)29/h4-13,18H,1-3H3,(H,24,28)(H,26,27)(H3,23,25,29).
What are the key properties of N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 416.91 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 55962435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).