2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide

C18H23N3O5 — CID 168537085

IUPAC2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H23N3O5/c1-11-6-7-12(20-15(22)10-21(4)5)8-14(11)19-9-13-16(23)25-18(2,3)26-17(13)24/h6-9,19H,10H2,1-5H3,(H,20,22)
InChIKeyJFTMPWDBLXGREZ-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.63
Rot. Bonds5

About 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide

2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide (PubChem CID 168537085) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
PubChem CID168537085
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H23N3O5/c1-11-6-7-12(20-15(22)10-21(4)5)8-14(11)19-9-13-16(23)25-18(2,3)26-17(13)24/h6-9,19H,10H2,1-5H3,(H,20,22)
InChIKeyJFTMPWDBLXGREZ-UHFFFAOYSA-N
XLogP1.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
CID 168537748
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537747
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
CID 168538836
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide
CID 168540437
2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
CID 168540168
N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169356345
2-acetamido-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]acetamide
CID 131890191
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
N-[5-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]quinoxaline-2-carboxamide
CID 131912464
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 131952793

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide (CID 168537085) is 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CN(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide?
The InChIKey is JFTMPWDBLXGREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11-6-7-12(20-15(22)10-21(4)5)8-14(11)19-9-13-16(23)25-18(2,3)26-17(13)24/h6-9,19H,10H2,1-5H3,(H,20,22).
What are the key properties of 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide?
2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide has a molecular weight of 361.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetamide is sourced from PubChem (CID 168537085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).