tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate

C23H39N3O2 — CID 91363143

IUPACtert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate
SMILESC=CC=CC=CCCN1CCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C23H39N3O2/c1-5-6-7-8-9-10-14-25-15-17-26(18-16-25)21-13-11-12-20(19-21)24-22(27)28-23(2,3)4/h5-9,20-21H,1,10-19H2,2-4H3,(H,24,27)
InChIKeyZFDPOYPQYRJELC-UHFFFAOYSA-N
MW389.58 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate

tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate (PubChem CID 91363143) has the molecular formula C23H39N3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate
PubChem CID91363143
Molecular FormulaC23H39N3O2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC Nametert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate
SMILESC=CC=CC=CCCN1CCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C23H39N3O2/c1-5-6-7-8-9-10-14-25-15-17-26(18-16-25)21-13-11-12-20(19-21)24-22(27)28-23(2,3)4/h5-9,20-21H,1,10-19H2,2-4H3,(H,24,27)
InChIKeyZFDPOYPQYRJELC-UHFFFAOYSA-N
XLogP4.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(1R)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;tert-butyl N-[(3S)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate;methane
CID 159616114
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
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tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
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tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
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tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
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tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
CID 129306101
tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate
CID 70931463
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate (CID 91363143) is tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate is C=CC=CC=CCCN1CCN(C2CCCC(NC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate?
The InChIKey is ZFDPOYPQYRJELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O2/c1-5-6-7-8-9-10-14-25-15-17-26(18-16-25)21-13-11-12-20(19-21)24-22(27)28-23(2,3)4/h5-9,20-21H,1,10-19H2,2-4H3,(H,24,27).
What are the key properties of tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate?
tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate has a molecular weight of 389.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-octa-3,5,7-trienylpiperazin-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 91363143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).