tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate

C27H38N4O3 — CID 34249305

IUPACtert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)c1
InChIInChI=1S/C27H38N4O3/c1-21-9-7-12-24(19-21)31-17-15-30(16-18-31)14-6-5-13-28-25(32)22-10-8-11-23(20-22)29-26(33)34-27(2,3)4/h7-12,19-20H,5-6,13-18H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyZGKNVFRCJYBVEL-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.67
Rot. Bonds8

About tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate (PubChem CID 34249305) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate
PubChem CID34249305
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Nametert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)c1
InChIInChI=1S/C27H38N4O3/c1-21-9-7-12-24(19-21)31-17-15-30(16-18-31)14-6-5-13-28-25(32)22-10-8-11-23(20-22)29-26(33)34-27(2,3)4/h7-12,19-20H,5-6,13-18H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyZGKNVFRCJYBVEL-UHFFFAOYSA-N
XLogP4.67
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]carbamate
CID 24533397
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-ethoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 86968073
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55624572
tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473842
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
methyl 5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]pyridine-2-carboxylate
CID 112822713
3,4-dimethyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-(methylsulfamoyl)benzamide
CID 46402933
tert-butyl N-[3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl]carbamate
CID 46483260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate (CID 34249305) is tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate is Cc1cccc(N2CCN(CCCCNC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate?
The InChIKey is ZGKNVFRCJYBVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-21-9-7-12-24(19-21)31-17-15-30(16-18-31)14-6-5-13-28-25(32)22-10-8-11-23(20-22)29-26(33)34-27(2,3)4/h7-12,19-20H,5-6,13-18H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate has a molecular weight of 466.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 34249305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).