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

C18H28N4O4 — CID 70321456

IUPAC3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
InChIInChI=1S/C18H28N4O4/c1-4-8-13(19)16(24)17(25)20-11-14(23)21-15(18(26)22(2)3)12-9-6-5-7-10-12/h5-6,9,13,15H,4,7-8,10-11,19H2,1-3H3,(H,20,25)(H,21,23)
InChIKeySXQVXBNILARWTR-UHFFFAOYSA-N
MW364.45 g/mol
LogP-0.35
Rot. Bonds9

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

3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide (PubChem CID 70321456) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 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-oxohexanamide.

Molecular Properties

Compound Name3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide
PubChem CID70321456
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)C1=CC=CCC1
InChIInChI=1S/C18H28N4O4/c1-4-8-13(19)16(24)17(25)20-11-14(23)21-15(18(26)22(2)3)12-9-6-5-7-10-12/h5-6,9,13,15H,4,7-8,10-11,19H2,1-3H3,(H,20,25)(H,21,23)
InChIKeySXQVXBNILARWTR-UHFFFAOYSA-N
XLogP-0.35
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide with MolForge

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Related Compounds

(2S)-1-(2-amino-2-cyclohexylacetyl)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 67562078
2-methylpropyl N-[2-[(2S,5S)-2-[[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 70316717
3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122
3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70322009
N-[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-6,6-difluoro-3-(methylamino)-2-oxohexanamide
CID 143315083
3-amino-2-oxo-N-propylhexanamide
CID 88906277
N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-methyl-4-oxopyrrolidine-2-carboxamide
CID 58908933
3-amino-N-methyl-2-oxohexanamide
CID 89245081
2-cyclohexa-1,3-dien-1-yl-2-(dipropylamino)acetic acid
CID 123654210
3-amino-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxyheptanamide
CID 59907004
2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 143418775
3-amino-N-(3-methylbutyl)-2-oxohexanamide;ethane
CID 143418717

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-oxohexanamide?
The IUPAC name of 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide (CID 70321456) is 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide.
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-oxohexanamide?
The canonical SMILES for 3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide is CCCC(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-oxohexanamide?
The InChIKey is SXQVXBNILARWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-4-8-13(19)16(24)17(25)20-11-14(23)21-15(18(26)22(2)3)12-9-6-5-7-10-12/h5-6,9,13,15H,4,7-8,10-11,19H2,1-3H3,(H,20,25)(H,21,23).
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-oxohexanamide?
3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide has a molecular weight of 364.45 g/mol, XLogP of -0.35, 9 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-oxohexanamide is sourced from PubChem (CID 70321456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).