ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate

C24H37N5O4 — CID 21083605

IUPACditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C1=NC1CN(c2ccccc2)CCN1
InChIInChI=1S/C24H37N5O4/c1-23(2,3)32-21(30)28-14-10-15-29(22(31)33-24(4,5)6)20(28)26-19-17-27(16-13-25-19)18-11-8-7-9-12-18/h7-9,11-12,19,25H,10,13-17H2,1-6H3
InChIKeyPMFUCUQAZJCBGD-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.66
Rot. Bonds2

About ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate

ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate (PubChem CID 21083605) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate
PubChem CID21083605
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Nameditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C1=NC1CN(c2ccccc2)CCN1
InChIInChI=1S/C24H37N5O4/c1-23(2,3)32-21(30)28-14-10-15-29(22(31)33-24(4,5)6)20(28)26-19-17-27(16-13-25-19)18-11-8-7-9-12-18/h7-9,11-12,19,25H,10,13-17H2,1-6H3
InChIKeyPMFUCUQAZJCBGD-UHFFFAOYSA-N
XLogP3.66
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
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tert-butyl piperazine-1-carboxylate;4-[(3S)-3-methoxypiperazin-1-yl]aniline
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ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
CID 90752050
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548
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tert-butyl N-[2-(4-benzylpiperazin-2-yl)propyl]carbamate
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tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate (CID 21083605) is ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)C1=NC1CN(c2ccccc2)CCN1.
What is the InChIKey of ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate?
The InChIKey is PMFUCUQAZJCBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O4/c1-23(2,3)32-21(30)28-14-10-15-29(22(31)33-24(4,5)6)20(28)26-19-17-27(16-13-25-19)18-11-8-7-9-12-18/h7-9,11-12,19,25H,10,13-17H2,1-6H3.
What are the key properties of ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate?
ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate has a molecular weight of 459.59 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(4-phenylpiperazin-2-yl)imino-1,3-diazinane-1,3-dicarboxylate is sourced from PubChem (CID 21083605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).