3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide

C17H26N4O4 — CID 70317891

IUPAC3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide
SMILESCCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
InChIInChI=1S/C17H26N4O4/c1-4-12(18)15(23)16(24)19-10-13(22)20-14(17(25)21(2)3)11-8-6-5-7-9-11/h5-6,8,12,14H,4,7,9-10,18H2,1-3H3,(H,19,24)(H,20,22)
InChIKeyMZTWFXIWJMHPIX-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.74
Rot. Bonds8

About 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide

3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide (PubChem CID 70317891) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide.

Molecular Properties

Compound Name3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide
PubChem CID70317891
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide
SMILESCCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
InChIInChI=1S/C17H26N4O4/c1-4-12(18)15(23)16(24)19-10-13(22)20-14(17(25)21(2)3)11-8-6-5-7-9-11/h5-6,8,12,14H,4,7,9-10,18H2,1-3H3,(H,19,24)(H,20,22)
InChIKeyMZTWFXIWJMHPIX-UHFFFAOYSA-N
XLogP-0.74
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide?
The IUPAC name of 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide (CID 70317891) is 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide.
What is the SMILES notation for 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide?
The canonical SMILES for 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide is CCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1.
What is the InChIKey of 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide?
The InChIKey is MZTWFXIWJMHPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-4-12(18)15(23)16(24)19-10-13(22)20-14(17(25)21(2)3)11-8-6-5-7-9-11/h5-6,8,12,14H,4,7,9-10,18H2,1-3H3,(H,19,24)(H,20,22).
What are the key properties of 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide?
3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide has a molecular weight of 350.42 g/mol, XLogP of -0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide is sourced from PubChem (CID 70317891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).