tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate

C21H33N3O4 — CID 47038596

IUPACtert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCOc1cccc(CC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-13-11-23(12-14-24)10-6-9-22-19(25)16-17-7-5-8-18(15-17)27-4/h5,7-8,15H,6,9-14,16H2,1-4H3,(H,22,25)
InChIKeyOKKVRMOPRLFUIS-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.30
Rot. Bonds7

About tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 47038596) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
PubChem CID47038596
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCOc1cccc(CC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-13-11-23(12-14-24)10-6-9-22-19(25)16-17-7-5-8-18(15-17)27-4/h5,7-8,15H,6,9-14,16H2,1-4H3,(H,22,25)
InChIKeyOKKVRMOPRLFUIS-UHFFFAOYSA-N
XLogP2.30
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
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 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate
CID 55867962
2-(3-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448767
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
3-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119393865
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
2-(3-methoxyphenyl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]acetamide
CID 110719290
N-(3-iodopropyl)-2-(3-methoxyphenyl)acetamide
CID 114504420
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
4-[2-(3-methoxyphenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate (CID 47038596) is tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate is COc1cccc(CC(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is OKKVRMOPRLFUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-13-11-23(12-14-24)10-6-9-22-19(25)16-17-7-5-8-18(15-17)27-4/h5,7-8,15H,6,9-14,16H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 47038596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).