tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate

C19H31N3O3 — CID 57420188

IUPACtert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate
SMILESCOc1ccccc1N1CCN(CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)20-10-7-11-21-12-14-22(15-13-21)16-8-5-6-9-17(16)24-4/h5-6,8-9H,7,10-15H2,1-4H3,(H,20,23)
InChIKeyLJPFHXAKXNKRIV-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate (PubChem CID 57420188) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate
PubChem CID57420188
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate
SMILESCOc1ccccc1N1CCN(CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)20-10-7-11-21-12-14-22(15-13-21)16-8-5-6-9-17(16)24-4/h5-6,8-9H,7,10-15H2,1-4H3,(H,20,23)
InChIKeyLJPFHXAKXNKRIV-UHFFFAOYSA-N
XLogP2.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.73
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

CID 5639
CID 5639
CID 1346
CID 1346
CID 6918525
CID 6918525
CID 5640
CID 5640
CID 9899402
CID 9899402
CID 167980
CID 167980
CID 68696
CID 68696
CID 83357
CID 83357
CID 10944016
CID 10944016
CID 24885053
CID 24885053
CID 410747
CID 410747
CID 55421
CID 55421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate (CID 57420188) is tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate is COc1ccccc1N1CCN(CCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate?
The InChIKey is LJPFHXAKXNKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)20-10-7-11-21-12-14-22(15-13-21)16-8-5-6-9-17(16)24-4/h5-6,8-9H,7,10-15H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate has a molecular weight of 349.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 57420188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).