3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide

C28H55ClN6O2 — CID 123309683

IUPAC3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide
SMILESCCCC1(CCC)CCCC(Cl)CNC(C(C(=O)NC2CNCCC2OC2CCCN(C)C2)C(N)N)C1
InChIInChI=1S/C28H55ClN6O2/c1-4-11-28(12-5-2)13-6-8-20(29)17-33-22(16-28)25(26(30)31)27(36)34-23-18-32-14-10-24(23)37-21-9-7-15-35(3)19-21/h20-26,32-33H,4-19,30-31H2,1-3H3,(H,34,36)
InChIKeyVVVXXMVMEICAGL-UHFFFAOYSA-N
MW543.24 g/mol
LogP2.53
Rot. Bonds10

About 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide

3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide (PubChem CID 123309683) has the molecular formula C28H55ClN6O2 and a molecular weight of 543.24 g/mol. Its IUPAC name is 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide
PubChem CID123309683
Molecular FormulaC28H55ClN6O2
Molecular Weight543.24 g/mol
Exact Mass542.41
IUPAC Name3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide
SMILESCCCC1(CCC)CCCC(Cl)CNC(C(C(=O)NC2CNCCC2OC2CCCN(C)C2)C(N)N)C1
InChIInChI=1S/C28H55ClN6O2/c1-4-11-28(12-5-2)13-6-8-20(29)17-33-22(16-28)25(26(30)31)27(36)34-23-18-32-14-10-24(23)37-21-9-7-15-35(3)19-21/h20-26,32-33H,4-19,30-31H2,1-3H3,(H,34,36)
InChIKeyVVVXXMVMEICAGL-UHFFFAOYSA-N
XLogP2.53
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.24
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide (CID 123309683) is 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide is CCCC1(CCC)CCCC(Cl)CNC(C(C(=O)NC2CNCCC2OC2CCCN(C)C2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide?
The InChIKey is VVVXXMVMEICAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55ClN6O2/c1-4-11-28(12-5-2)13-6-8-20(29)17-33-22(16-28)25(26(30)31)27(36)34-23-18-32-14-10-24(23)37-21-9-7-15-35(3)19-21/h20-26,32-33H,4-19,30-31H2,1-3H3,(H,34,36).
What are the key properties of 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide?
3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide has a molecular weight of 543.24 g/mol, XLogP of 2.53, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide is sourced from PubChem (CID 123309683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).