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

C20H24N2O5 — CID 168537747

IUPACN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=O)C2CCCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H24N2O5/c1-12-8-9-14(22-17(23)13-6-4-5-7-13)10-16(12)21-11-15-18(24)26-20(2,3)27-19(15)25/h8-11,13,21H,4-7H2,1-3H3,(H,22,23)
InChIKeyNQBVMGWRJFQKJN-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.26
Rot. Bonds4

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

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide (PubChem CID 168537747) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
PubChem CID168537747
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC NameN-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=O)C2CCCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H24N2O5/c1-12-8-9-14(22-17(23)13-6-4-5-7-13)10-16(12)21-11-15-18(24)26-20(2,3)27-19(15)25/h8-11,13,21H,4-7H2,1-3H3,(H,22,23)
InChIKeyNQBVMGWRJFQKJN-UHFFFAOYSA-N
XLogP3.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537369
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]-3-methylbutanamide
CID 168537748
N-(5-acetamido-2-methylphenyl)cyclopentanecarboxamide
CID 46455101
N-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]-2-methylpropanamide
CID 168540437
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzamide
CID 168540819
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
CID 168540168
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
CID 126716987
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
CID 168538836
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide (CID 168537747) is N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide is Cc1ccc(NC(=O)C2CCCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide?
The InChIKey is NQBVMGWRJFQKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12-8-9-14(22-17(23)13-6-4-5-7-13)10-16(12)21-11-15-18(24)26-20(2,3)27-19(15)25/h8-11,13,21H,4-7H2,1-3H3,(H,22,23).
What are the key properties of N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide?
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide has a molecular weight of 372.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 168537747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).