4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide

C30H41ClN4O2 — CID 173218584

IUPAC4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide
SMILESCC(CC(CC1CC1)NCCc1ccccc1N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)C(N)=O
InChIInChI=1S/C30H41ClN4O2/c1-22(30(32)37)20-27(21-24-6-7-24)33-15-14-25-4-2-3-5-28(25)34-16-18-35(19-17-34)29(36)13-10-23-8-11-26(31)12-9-23/h2-5,8-9,11-12,22,24,27,33H,6-7,10,13-21H2,1H3,(H2,32,37)
InChIKeyUPABCLNHWJTCAY-UHFFFAOYSA-N
MW525.14 g/mol
LogP4.43
Rot. Bonds13

About 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide

4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide (PubChem CID 173218584) has the molecular formula C30H41ClN4O2 and a molecular weight of 525.14 g/mol. Its IUPAC name is 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide.

Molecular Properties

Compound Name4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide
PubChem CID173218584
Molecular FormulaC30H41ClN4O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide
SMILESCC(CC(CC1CC1)NCCc1ccccc1N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)C(N)=O
InChIInChI=1S/C30H41ClN4O2/c1-22(30(32)37)20-27(21-24-6-7-24)33-15-14-25-4-2-3-5-28(25)34-16-18-35(19-17-34)29(36)13-10-23-8-11-26(31)12-9-23/h2-5,8-9,11-12,22,24,27,33H,6-7,10,13-21H2,1H3,(H2,32,37)
InChIKeyUPABCLNHWJTCAY-UHFFFAOYSA-N
XLogP4.43
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.14
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide?
The IUPAC name of 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide (CID 173218584) is 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide.
What is the SMILES notation for 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide?
The canonical SMILES for 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide is CC(CC(CC1CC1)NCCc1ccccc1N1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)C(N)=O.
What is the InChIKey of 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide?
The InChIKey is UPABCLNHWJTCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O2/c1-22(30(32)37)20-27(21-24-6-7-24)33-15-14-25-4-2-3-5-28(25)34-16-18-35(19-17-34)29(36)13-10-23-8-11-26(31)12-9-23/h2-5,8-9,11-12,22,24,27,33H,6-7,10,13-21H2,1H3,(H2,32,37).
What are the key properties of 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide?
4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide has a molecular weight of 525.14 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]ethylamino]-5-cyclopropyl-2-methylpentanamide is sourced from PubChem (CID 173218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).