tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate

C33H58N4O2 — CID 150248208

IUPACtert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate
SMILESCCCN1CCN(c2ccc3c(c2)C(NCCCCCCCCCCCNC(=O)OC(C)(C)C)CCC3)CC1
InChIInChI=1S/C33H58N4O2/c1-5-22-36-23-25-37(26-24-36)29-19-18-28-16-15-17-31(30(28)27-29)34-20-13-11-9-7-6-8-10-12-14-21-35-32(38)39-33(2,3)4/h18-19,27,31,34H,5-17,20-26H2,1-4H3,(H,35,38)
InChIKeyFYYXJVGYHKUFJO-UHFFFAOYSA-N
MW542.85 g/mol
LogP7.22
Rot. Bonds16

About tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate

tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate (PubChem CID 150248208) has the molecular formula C33H58N4O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate
PubChem CID150248208
Molecular FormulaC33H58N4O2
Molecular Weight542.85 g/mol
Exact Mass542.46
IUPAC Nametert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate
SMILESCCCN1CCN(c2ccc3c(c2)C(NCCCCCCCCCCCNC(=O)OC(C)(C)C)CCC3)CC1
InChIInChI=1S/C33H58N4O2/c1-5-22-36-23-25-37(26-24-36)29-19-18-28-16-15-17-31(30(28)27-29)34-20-13-11-9-7-6-8-10-12-14-21-35-32(38)39-33(2,3)4/h18-19,27,31,34H,5-17,20-26H2,1-4H3,(H,35,38)
InChIKeyFYYXJVGYHKUFJO-UHFFFAOYSA-N
XLogP7.22
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
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tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
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tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
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CID 158735522
tert-butyl N-[(1R)-6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
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tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate
CID 103859795
tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate
CID 22729485
1-[2-(4-tert-butylcyclohexyl)-4-piperidin-1-ylphenyl]-4-propylpiperazine
CID 23141926

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate?
The IUPAC name of tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate (CID 150248208) is tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate.
What is the SMILES notation for tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate?
The canonical SMILES for tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate is CCCN1CCN(c2ccc3c(c2)C(NCCCCCCCCCCCNC(=O)OC(C)(C)C)CCC3)CC1.
What is the InChIKey of tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate?
The InChIKey is FYYXJVGYHKUFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N4O2/c1-5-22-36-23-25-37(26-24-36)29-19-18-28-16-15-17-31(30(28)27-29)34-20-13-11-9-7-6-8-10-12-14-21-35-32(38)39-33(2,3)4/h18-19,27,31,34H,5-17,20-26H2,1-4H3,(H,35,38).
What are the key properties of tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate?
tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate has a molecular weight of 542.85 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-[[7-(4-propylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]undecyl]carbamate is sourced from PubChem (CID 150248208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).