N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide

C25H31N5O3 — CID 55439455

IUPACN-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
SMILESCC(C(=O)N(CCC#N)c1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H31N5O3/c1-20(25(32)30(14-6-13-26)23-7-4-3-5-8-23)28(2)19-24(31)27-21-9-11-22(12-10-21)29-15-17-33-18-16-29/h3-5,7-12,20H,6,14-19H2,1-2H3,(H,27,31)
InChIKeyVISHQAVZIHBXRQ-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.73
Rot. Bonds9

About N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide

N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide (PubChem CID 55439455) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
PubChem CID55439455
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
SMILESCC(C(=O)N(CCC#N)c1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H31N5O3/c1-20(25(32)30(14-6-13-26)23-7-4-3-5-8-23)28(2)19-24(31)27-21-9-11-22(12-10-21)29-15-17-33-18-16-29/h3-5,7-12,20H,6,14-19H2,1-2H3,(H,27,31)
InChIKeyVISHQAVZIHBXRQ-UHFFFAOYSA-N
XLogP2.73
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N,N-di(propan-2-yl)propanamide
CID 55430711
2-[[(1S)-1-cyanoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592711
N-(2-cyanophenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351675
2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354506
2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464288
(2R)-N-cyclohexyl-N-ethyl-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 8592730
(2S)-N-cyclohexyl-N-ethyl-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 8592732
N-(2-methoxyphenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351529
2-[[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592720
2-[[(1S)-1-cyclopropylethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 94825706
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-hydroxy-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 51143460

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide (CID 55439455) is N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide is CC(C(=O)N(CCC#N)c1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?
The InChIKey is VISHQAVZIHBXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-20(25(32)30(14-6-13-26)23-7-4-3-5-8-23)28(2)19-24(31)27-21-9-11-22(12-10-21)29-15-17-33-18-16-29/h3-5,7-12,20H,6,14-19H2,1-2H3,(H,27,31).
What are the key properties of N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide?
N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide has a molecular weight of 449.56 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide is sourced from PubChem (CID 55439455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).