4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide

C25H31ClN4O4 — CID 55328563

IUPAC4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H31ClN4O4/c1-17(2)23(28-24(32)18-4-6-19(26)7-5-18)25(33)29(3)16-22(31)27-20-8-10-21(11-9-20)30-12-14-34-15-13-30/h4-11,17,23H,12-16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyBNEZXBRZYCYEHK-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.03
Rot. Bonds8

About 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide

4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 55328563) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID55328563
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H31ClN4O4/c1-17(2)23(28-24(32)18-4-6-19(26)7-5-18)25(33)29(3)16-22(31)27-20-8-10-21(11-9-20)30-12-14-34-15-13-30/h4-11,17,23H,12-16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyBNEZXBRZYCYEHK-UHFFFAOYSA-N
XLogP3.03
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide
CID 55328581
2-[methyl-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55504037
(2S)-2-(2,4-dichlorophenoxy)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 25336598
N-[(2R)-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 25337091
2-[[2-(4-chlorophenoxy)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4820757
2-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592894
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-(4-chlorophenoxy)-N,2-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 4820759
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
N-[(2S)-1-[ethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 55943008
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide
CID 134048488

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide (CID 55328563) is 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is BNEZXBRZYCYEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-17(2)23(28-24(32)18-4-6-19(26)7-5-18)25(33)29(3)16-22(31)27-20-8-10-21(11-9-20)30-12-14-34-15-13-30/h4-11,17,23H,12-16H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide?
4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 487.00 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55328563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).