3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

C26H29N3O4 — CID 19794342

IUPAC3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H29N3O4/c30-26(27-21-9-10-24-25(19-21)32-18-17-31-24)33-16-4-11-28-12-14-29(15-13-28)23-8-3-6-20-5-1-2-7-22(20)23/h1-3,5-10,19H,4,11-18H2,(H,27,30)
InChIKeyPEKPQZBNXRYXMP-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.37
Rot. Bonds6

About 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (PubChem CID 19794342) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.

Molecular Properties

Compound Name3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
PubChem CID19794342
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C26H29N3O4/c30-26(27-21-9-10-24-25(19-21)32-18-17-31-24)33-16-4-11-28-12-14-29(15-13-28)23-8-3-6-20-5-1-2-7-22(20)23/h1-3,5-10,19H,4,11-18H2,(H,27,30)
InChIKeyPEKPQZBNXRYXMP-UHFFFAOYSA-N
XLogP4.37
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-chlorophenyl)piperazin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
CID 19794366
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364
3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 23176306
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 17349195
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111082434
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24560890
[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69252666
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105757
7-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]chromen-2-one
CID 134098503

Frequently Asked Questions

What is the IUPAC name of 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The IUPAC name of 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate (CID 19794342) is 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate.
What is the SMILES notation for 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The canonical SMILES for 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is O=C(Nc1ccc2c(c1)OCCO2)OCCCN1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
The InChIKey is PEKPQZBNXRYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-26(27-21-9-10-24-25(19-21)32-18-17-31-24)33-16-4-11-28-12-14-29(15-13-28)23-8-3-6-20-5-1-2-7-22(20)23/h1-3,5-10,19H,4,11-18H2,(H,27,30).
What are the key properties of 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate has a molecular weight of 447.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate is sourced from PubChem (CID 19794342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).