N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide

C25H48FN7O2 — CID 134321622

IUPACN-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide
SMILESCCC1(CC)CCC(F)CNC(C(C(=O)NC2CNCCC2N2CCN(C(C)=O)CC2)C(N)N)C1
InChIInChI=1S/C25H48FN7O2/c1-4-25(5-2)8-6-18(26)15-30-19(14-25)22(23(27)28)24(35)31-20-16-29-9-7-21(20)33-12-10-32(11-13-33)17(3)34/h18-23,29-30H,4-16,27-28H2,1-3H3,(H,31,35)
InChIKeyYJCVWOBJQLZARV-UHFFFAOYSA-N
MW497.70 g/mol
LogP0.14
Rot. Bonds7

About N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide

N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide (PubChem CID 134321622) has the molecular formula C25H48FN7O2 and a molecular weight of 497.70 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide
PubChem CID134321622
Molecular FormulaC25H48FN7O2
Molecular Weight497.70 g/mol
Exact Mass497.39
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide
SMILESCCC1(CC)CCC(F)CNC(C(C(=O)NC2CNCCC2N2CCN(C(C)=O)CC2)C(N)N)C1
InChIInChI=1S/C25H48FN7O2/c1-4-25(5-2)8-6-18(26)15-30-19(14-25)22(23(27)28)24(35)31-20-16-29-9-7-21(20)33-12-10-32(11-13-33)17(3)34/h18-23,29-30H,4-16,27-28H2,1-3H3,(H,31,35)
InChIKeyYJCVWOBJQLZARV-UHFFFAOYSA-N
XLogP0.14
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.70
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide (CID 134321622) is N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide is CCC1(CC)CCC(F)CNC(C(C(=O)NC2CNCCC2N2CCN(C(C)=O)CC2)C(N)N)C1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide?
The InChIKey is YJCVWOBJQLZARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48FN7O2/c1-4-25(5-2)8-6-18(26)15-30-19(14-25)22(23(27)28)24(35)31-20-16-29-9-7-21(20)33-12-10-32(11-13-33)17(3)34/h18-23,29-30H,4-16,27-28H2,1-3H3,(H,31,35).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide?
N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide has a molecular weight of 497.70 g/mol, XLogP of 0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)piperidin-3-yl]-3,3-diamino-2-(4,4-diethyl-7-fluoroazocan-2-yl)propanamide is sourced from PubChem (CID 134321622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).