3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

C27H54FN7O2 — CID 155150788

IUPAC3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC1(CC)CCC(F)CNC(C(C(=O)NC2CNCCC2N2CCN(CCOC)CC2)C(N)N)C1
InChIInChI=1S/C27H54FN7O2/c1-4-8-27(5-2)9-6-20(28)18-32-21(17-27)24(25(29)30)26(36)33-22-19-31-10-7-23(22)35-13-11-34(12-14-35)15-16-37-3/h20-25,31-32H,4-19,29-30H2,1-3H3,(H,33,36)
InChIKeyDDRCLOQECSAAPB-UHFFFAOYSA-N
MW527.77 g/mol
LogP0.63
Rot. Bonds11

About 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150788) has the molecular formula C27H54FN7O2 and a molecular weight of 527.77 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150788
Molecular FormulaC27H54FN7O2
Molecular Weight527.77 g/mol
Exact Mass527.43
IUPAC Name3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCC1(CC)CCC(F)CNC(C(C(=O)NC2CNCCC2N2CCN(CCOC)CC2)C(N)N)C1
InChIInChI=1S/C27H54FN7O2/c1-4-8-27(5-2)9-6-20(28)18-32-21(17-27)24(25(29)30)26(36)33-22-19-31-10-7-23(22)35-13-11-34(12-14-35)15-16-37-3/h20-25,31-32H,4-19,29-30H2,1-3H3,(H,33,36)
InChIKeyDDRCLOQECSAAPB-UHFFFAOYSA-N
XLogP0.63
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.77
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 155150788) is 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCC1(CC)CCC(F)CNC(C(C(=O)NC2CNCCC2N2CCN(CCOC)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is DDRCLOQECSAAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54FN7O2/c1-4-8-27(5-2)9-6-20(28)18-32-21(17-27)24(25(29)30)26(36)33-22-19-31-10-7-23(22)35-13-11-34(12-14-35)15-16-37-3/h20-25,31-32H,4-19,29-30H2,1-3H3,(H,33,36).
What are the key properties of 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 527.77 g/mol, XLogP of 0.63, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).