ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate

C23H35N3O4 — CID 49232734

IUPACethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate
SMILESCCOC(=O)CCN(CC(=O)Nc1ccc(N2CC(C)OC(C)C2)cc1)CC1CC1
InChIInChI=1S/C23H35N3O4/c1-4-29-23(28)11-12-25(15-19-5-6-19)16-22(27)24-20-7-9-21(10-8-20)26-13-17(2)30-18(3)14-26/h7-10,17-19H,4-6,11-16H2,1-3H3,(H,24,27)
InChIKeyPAGKQQHXQNZMEI-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.90
Rot. Bonds10

About ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate

ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate (PubChem CID 49232734) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate
PubChem CID49232734
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nameethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate
SMILESCCOC(=O)CCN(CC(=O)Nc1ccc(N2CC(C)OC(C)C2)cc1)CC1CC1
InChIInChI=1S/C23H35N3O4/c1-4-29-23(28)11-12-25(15-19-5-6-19)16-22(27)24-20-7-9-21(10-8-20)26-13-17(2)30-18(3)14-26/h7-10,17-19H,4-6,11-16H2,1-3H3,(H,24,27)
InChIKeyPAGKQQHXQNZMEI-UHFFFAOYSA-N
XLogP2.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.90
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

ethyl 3-[[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-(cyclopropylmethyl)amino]propanoate
CID 49149265
1-(cyclopropylmethyl)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]urea
CID 94336075
ethyl 3-[cyclopropylmethyl-[2-(2,5-diethoxyanilino)-2-oxoethyl]amino]propanoate
CID 49232954
4-amino-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]cyclohexane-1-carboxamide
CID 70892650
ethyl 3-[[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]-(cyclopropylmethyl)amino]propanoate
CID 56526255
3-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]sulfanylpropanamide
CID 71046184
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(2-ethoxyethyl)urea
CID 94336084
O-methyl N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]carbamothioate
CID 6934493
N-(3-amino-4-fluorophenyl)-2-[cyclopropylmethyl(propyl)amino]acetamide
CID 43587980
N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)aniline
CID 59231299
ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
CID 3578516
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2125723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate?
The IUPAC name of ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate (CID 49232734) is ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate is CCOC(=O)CCN(CC(=O)Nc1ccc(N2CC(C)OC(C)C2)cc1)CC1CC1.
What is the InChIKey of ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate?
The InChIKey is PAGKQQHXQNZMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-29-23(28)11-12-25(15-19-5-6-19)16-22(27)24-20-7-9-21(10-8-20)26-13-17(2)30-18(3)14-26/h7-10,17-19H,4-6,11-16H2,1-3H3,(H,24,27).
What are the key properties of ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate?
ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate has a molecular weight of 417.55 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclopropylmethyl-[2-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 49232734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).