tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate

C23H31N3O6 — CID 168539256

IUPACtert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O6/c1-15-13-16(24-14-17-19(27)30-23(5,6)31-20(17)28)7-8-18(15)25-9-11-26(12-10-25)21(29)32-22(2,3)4/h7-8,13-14,24H,9-12H2,1-6H3
InChIKeyLDWVWTDVCZUHNK-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate (PubChem CID 168539256) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate
PubChem CID168539256
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nametert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31N3O6/c1-15-13-16(24-14-17-19(27)30-23(5,6)31-20(17)28)7-8-18(15)25-9-11-26(12-10-25)21(29)32-22(2,3)4/h7-8,13-14,24H,9-12H2,1-6H3
InChIKeyLDWVWTDVCZUHNK-UHFFFAOYSA-N
XLogP3.18
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', '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

tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]anilino]piperidine-1-carboxylate
CID 168539252
tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate
CID 168540334
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
CID 169334378
tert-butyl 4-(4-methyl-2-oxochromen-5-yl)piperazine-1-carboxylate
CID 71484907
tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 165119122
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl N-[1-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]piperidin-4-yl]carbamate
CID 168538899
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
CID 170979759
tert-butyl 4-[4-[(7-chloro-4-oxo-3,6-dihydropyrido[3,4-c]pyridazin-5-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 88762237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate (CID 168539256) is tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate is Cc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate?
The InChIKey is LDWVWTDVCZUHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-15-13-16(24-14-17-19(27)30-23(5,6)31-20(17)28)7-8-18(15)25-9-11-26(12-10-25)21(29)32-22(2,3)4/h7-8,13-14,24H,9-12H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168539256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).