3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea

C20H26N4O4 — CID 108564466

IUPAC3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCC(NC(=O)N(C)C)CC3)cc2C1=O
InChIInChI=1S/C20H26N4O4/c1-12(2)24-18(26)15-6-5-13(11-16(15)19(24)27)17(25)23-9-7-14(8-10-23)21-20(28)22(3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,21,28)
InChIKeyTZKDORBKVGFJHT-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.57
Rot. Bonds3

About 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea

3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea (PubChem CID 108564466) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea
PubChem CID108564466
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCC(NC(=O)N(C)C)CC3)cc2C1=O
InChIInChI=1S/C20H26N4O4/c1-12(2)24-18(26)15-6-5-13(11-16(15)19(24)27)17(25)23-9-7-14(8-10-23)21-20(28)22(3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,21,28)
InChIKeyTZKDORBKVGFJHT-UHFFFAOYSA-N
XLogP1.57
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564460
N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-3-methylbutanamide
CID 108549524
5-(3-methoxypyrrolidine-1-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108754153
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
N-[1-(2-methoxybenzoyl)piperidin-4-yl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108551569
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
N-[1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564583
3-[1-(4-chloro-3-cyanobenzoyl)piperidin-4-yl]-1,1-dimethylurea
CID 146109714
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533025
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
tert-butyl N-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916710

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea (CID 108564466) is 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea is CC(C)N1C(=O)c2ccc(C(=O)N3CCC(NC(=O)N(C)C)CC3)cc2C1=O.
What is the InChIKey of 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea?
The InChIKey is TZKDORBKVGFJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)24-18(26)15-6-5-13(11-16(15)19(24)27)17(25)23-9-7-14(8-10-23)21-20(28)22(3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,21,28).
What are the key properties of 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea?
3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea has a molecular weight of 386.45 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 108564466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).