3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide

C17H32N4O3 — CID 166145405

IUPAC3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide
SMILESC=CC(=O)N1CCOC(CCNC)(CCNC(C(N)=O)C(C)C)C1
InChIInChI=1S/C17H32N4O3/c1-5-14(22)21-10-11-24-17(12-21,6-8-19-4)7-9-20-15(13(2)3)16(18)23/h5,13,15,19-20H,1,6-12H2,2-4H3,(H2,18,23)
InChIKeyITWHANDGWAMXPK-UHFFFAOYSA-N
MW340.47 g/mol
LogP-0.13
Rot. Bonds10

About 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide

3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide (PubChem CID 166145405) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide.

Molecular Properties

Compound Name3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide
PubChem CID166145405
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide
SMILESC=CC(=O)N1CCOC(CCNC)(CCNC(C(N)=O)C(C)C)C1
InChIInChI=1S/C17H32N4O3/c1-5-14(22)21-10-11-24-17(12-21,6-8-19-4)7-9-20-15(13(2)3)16(18)23/h5,13,15,19-20H,1,6-12H2,2-4H3,(H2,18,23)
InChIKeyITWHANDGWAMXPK-UHFFFAOYSA-N
XLogP-0.13
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide?
The IUPAC name of 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide (CID 166145405) is 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide.
What is the SMILES notation for 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide?
The canonical SMILES for 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide is C=CC(=O)N1CCOC(CCNC)(CCNC(C(N)=O)C(C)C)C1.
What is the InChIKey of 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide?
The InChIKey is ITWHANDGWAMXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-5-14(22)21-10-11-24-17(12-21,6-8-19-4)7-9-20-15(13(2)3)16(18)23/h5,13,15,19-20H,1,6-12H2,2-4H3,(H2,18,23).
What are the key properties of 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide?
3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide has a molecular weight of 340.47 g/mol, XLogP of -0.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[2-[2-(methylamino)ethyl]-4-prop-2-enoylmorpholin-2-yl]ethylamino]butanamide is sourced from PubChem (CID 166145405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).