tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate

C22H35N3O3 — CID 10691769

IUPACtert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H35N3O3/c1-22(2,3)28-21(27)23-13-7-12-20(26)25-17-15-24(16-18-25)14-8-11-19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-18H2,1-3H3,(H,23,27)
InChIKeyDLYIENCMFCRKMN-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.07
Rot. Bonds8

About tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate

tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate (PubChem CID 10691769) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate
PubChem CID10691769
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H35N3O3/c1-22(2,3)28-21(27)23-13-7-12-20(26)25-17-15-24(16-18-25)14-8-11-19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-18H2,1-3H3,(H,23,27)
InChIKeyDLYIENCMFCRKMN-UHFFFAOYSA-N
XLogP3.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate (CID 10691769) is tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is DLYIENCMFCRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-22(2,3)28-21(27)23-13-7-12-20(26)25-17-15-24(16-18-25)14-8-11-19-9-5-4-6-10-19/h4-6,9-10H,7-8,11-18H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate?
tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[4-(3-phenylpropyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 10691769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).