N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide

C28H38ClN5O3 — CID 25191507

IUPACN-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)NC(C)(C)C)c3)CC2)cc1Cl
InChIInChI=1S/C28H38ClN5O3/c1-5-6-12-30-27(37)31-24-11-10-22(18-23(24)29)26(36)34-15-13-33(14-16-34)19-20-8-7-9-21(17-20)25(35)32-28(2,3)4/h7-11,17-18H,5-6,12-16,19H2,1-4H3,(H,32,35)(H2,30,31,37)
InChIKeyAHSOSIHYTOLWSJ-UHFFFAOYSA-N
MW528.10 g/mol
LogP4.75
Rot. Bonds8

About N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide

N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide (PubChem CID 25191507) has the molecular formula C28H38ClN5O3 and a molecular weight of 528.10 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide
PubChem CID25191507
Molecular FormulaC28H38ClN5O3
Molecular Weight528.10 g/mol
Exact Mass527.27
IUPAC NameN-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide
SMILESCCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)NC(C)(C)C)c3)CC2)cc1Cl
InChIInChI=1S/C28H38ClN5O3/c1-5-6-12-30-27(37)31-24-11-10-22(18-23(24)29)26(36)34-15-13-33(14-16-34)19-20-8-7-9-21(17-20)25(35)32-28(2,3)4/h7-11,17-18H,5-6,12-16,19H2,1-4H3,(H,32,35)(H2,30,31,37)
InChIKeyAHSOSIHYTOLWSJ-UHFFFAOYSA-N
XLogP4.75
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.10
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide (CID 25191507) is N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide is CCCCNC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc(C(=O)NC(C)(C)C)c3)CC2)cc1Cl.
What is the InChIKey of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is AHSOSIHYTOLWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O3/c1-5-6-12-30-27(37)31-24-11-10-22(18-23(24)29)26(36)34-15-13-33(14-16-34)19-20-8-7-9-21(17-20)25(35)32-28(2,3)4/h7-11,17-18H,5-6,12-16,19H2,1-4H3,(H,32,35)(H2,30,31,37).
What are the key properties of N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide?
N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 528.10 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[4-[4-(butylcarbamoylamino)-3-chlorobenzoyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 25191507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).