N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide

C47H91N3O2 — CID 169234873

IUPACN-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide
SMILESCCCCCCCCCCC(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(CC1CCN(C)CC1)C(=O)NC1CCCCCC1
InChIInChI=1S/C47H91N3O2/c1-5-8-11-14-17-19-22-27-32-43(31-26-21-16-13-10-7-3)41-50(46(51)35-30-23-20-18-15-12-9-6-2)45(40-42-36-38-49(4)39-37-42)47(52)48-44-33-28-24-25-29-34-44/h42-45H,5-41H2,1-4H3,(H,48,52)
InChIKeyXQQUPOTYFVWZOH-UHFFFAOYSA-N
MW730.26 g/mol
LogP13.18
Rot. Bonds32

About N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide

N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide (PubChem CID 169234873) has the molecular formula C47H91N3O2 and a molecular weight of 730.26 g/mol. Its IUPAC name is N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide.

Molecular Properties

Compound NameN-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide
PubChem CID169234873
Molecular FormulaC47H91N3O2
Molecular Weight730.26 g/mol
Exact Mass729.71
IUPAC NameN-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide
SMILESCCCCCCCCCCC(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(CC1CCN(C)CC1)C(=O)NC1CCCCCC1
InChIInChI=1S/C47H91N3O2/c1-5-8-11-14-17-19-22-27-32-43(31-26-21-16-13-10-7-3)41-50(46(51)35-30-23-20-18-15-12-9-6-2)45(40-42-36-38-49(4)39-37-42)47(52)48-44-33-28-24-25-29-34-44/h42-45H,5-41H2,1-4H3,(H,48,52)
InChIKeyXQQUPOTYFVWZOH-UHFFFAOYSA-N
XLogP13.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.26
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-cyclobutylhexadecanamide
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N-cyclobutylicosanamide
CID 10384249
N-cyclooctyl-2-ethylhexanamide
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CID 4958923
(2R)-N-cyclohexyl-2-(hexylamino)propanamide
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CID 169187604

Frequently Asked Questions

What is the IUPAC name of N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide?
The IUPAC name of N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide (CID 169234873) is N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide.
What is the SMILES notation for N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide?
The canonical SMILES for N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide is CCCCCCCCCCC(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C(CC1CCN(C)CC1)C(=O)NC1CCCCCC1.
What is the InChIKey of N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide?
The InChIKey is XQQUPOTYFVWZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91N3O2/c1-5-8-11-14-17-19-22-27-32-43(31-26-21-16-13-10-7-3)41-50(46(51)35-30-23-20-18-15-12-9-6-2)45(40-42-36-38-49(4)39-37-42)47(52)48-44-33-28-24-25-29-34-44/h42-45H,5-41H2,1-4H3,(H,48,52).
What are the key properties of N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide?
N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide has a molecular weight of 730.26 g/mol, XLogP of 13.18, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cycloheptylamino)-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]-N-(2-octyldodecyl)undecanamide is sourced from PubChem (CID 169234873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).