tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine

C27H35N3O2 — CID 174633482

IUPACtert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine
SMILESC1CNCCN1.CC(C)(C)OC(=O)Nc1cc2ccccc2c2ccc3c(c12)CCCC3
InChIInChI=1S/C23H25NO2.C4H10N2/c1-23(2,3)26-22(25)24-20-14-16-9-5-6-10-17(16)19-13-12-15-8-4-7-11-18(15)21(19)20;1-2-6-4-3-5-1/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,24,25);5-6H,1-4H2
InChIKeyXAOWYIAVTDMXHA-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.40
Rot. Bonds1

About tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine

tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine (PubChem CID 174633482) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine.

Molecular Properties

Compound Nametert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine
PubChem CID174633482
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Nametert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine
SMILESC1CNCCN1.CC(C)(C)OC(=O)Nc1cc2ccccc2c2ccc3c(c12)CCCC3
InChIInChI=1S/C23H25NO2.C4H10N2/c1-23(2,3)26-22(25)24-20-14-16-9-5-6-10-17(16)19-13-12-15-8-4-7-11-18(15)21(19)20;1-2-6-4-3-5-1/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,24,25);5-6H,1-4H2
InChIKeyXAOWYIAVTDMXHA-UHFFFAOYSA-N
XLogP5.40
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid
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tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
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CID 171099839
tert-butyl N-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine?
The IUPAC name of tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine (CID 174633482) is tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine.
What is the SMILES notation for tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine?
The canonical SMILES for tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine is C1CNCCN1.CC(C)(C)OC(=O)Nc1cc2ccccc2c2ccc3c(c12)CCCC3.
What is the InChIKey of tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine?
The InChIKey is XAOWYIAVTDMXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2.C4H10N2/c1-23(2,3)26-22(25)24-20-14-16-9-5-6-10-17(16)19-13-12-15-8-4-7-11-18(15)21(19)20;1-2-6-4-3-5-1/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,24,25);5-6H,1-4H2.
What are the key properties of tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine?
tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine has a molecular weight of 433.60 g/mol, XLogP of 5.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,2,3,4-tetrahydrochrysen-5-yl)carbamate;piperazine is sourced from PubChem (CID 174633482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).