tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate

C23H29N3O4 — CID 9272112

IUPACtert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)30-22(28)24-18-7-5-6-17(16-18)21(27)26-14-12-25(13-15-26)19-8-10-20(29-4)11-9-19/h5-11,16H,12-15H2,1-4H3,(H,24,28)
InChIKeyBWOKWWJOUSVHKG-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 9272112) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
PubChem CID9272112
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)30-22(28)24-18-7-5-6-17(16-18)21(27)26-14-12-25(13-15-26)19-8-10-20(29-4)11-9-19/h5-11,16H,12-15H2,1-4H3,(H,24,28)
InChIKeyBWOKWWJOUSVHKG-UHFFFAOYSA-N
XLogP4.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219
tert-butyl N-[3-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]carbamate
CID 134061268
tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate
CID 55636525
tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 56534026
tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
CID 35368095
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
tert-butyl N-[4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)phenyl]carbamate
CID 9255673
tert-butyl N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 55388968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate (CID 9272112) is tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate is COc1ccc(N2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is BWOKWWJOUSVHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)30-22(28)24-18-7-5-6-17(16-18)21(27)26-14-12-25(13-15-26)19-8-10-20(29-4)11-9-19/h5-11,16H,12-15H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 9272112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).