1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate

C24H39N3O3 — CID 3087334

IUPAC1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
SMILESCCCCOc1cccc(NC(=O)OC(CN2CCCCC2)CN2CCCCC2)c1
InChIInChI=1S/C24H39N3O3/c1-2-3-17-29-22-12-10-11-21(18-22)25-24(28)30-23(19-26-13-6-4-7-14-26)20-27-15-8-5-9-16-27/h10-12,18,23H,2-9,13-17,19-20H2,1H3,(H,25,28)
InChIKeyGMGXZNDWCDKLQE-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.75
Rot. Bonds10

About 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate

1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate (PubChem CID 3087334) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate.

Molecular Properties

Compound Name1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
PubChem CID3087334
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
SMILESCCCCOc1cccc(NC(=O)OC(CN2CCCCC2)CN2CCCCC2)c1
InChIInChI=1S/C24H39N3O3/c1-2-3-17-29-22-12-10-11-21(18-22)25-24(28)30-23(19-26-13-6-4-7-14-26)20-27-15-8-5-9-16-27/h10-12,18,23H,2-9,13-17,19-20H2,1H3,(H,25,28)
InChIKeyGMGXZNDWCDKLQE-UHFFFAOYSA-N
XLogP4.75
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.75
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

(1-hydroxy-3-piperidin-1-ylpropan-2-yl) N-(3-butoxyphenyl)carbamate
CID 24836354
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
CID 3072629
[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
CID 13127177
(2-hydroxy-3-piperidin-1-ylpropyl) N-(3-butoxyphenyl)carbamate;hydrochloride
CID 24836360
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate
CID 101339704
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(4-heptoxyphenyl)carbamate
CID 101362582
(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
CID 101026162
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
2-(azepan-1-yl)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 54814501
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159

Frequently Asked Questions

What is the IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate?
The IUPAC name of 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate (CID 3087334) is 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate.
What is the SMILES notation for 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate?
The canonical SMILES for 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate is CCCCOc1cccc(NC(=O)OC(CN2CCCCC2)CN2CCCCC2)c1.
What is the InChIKey of 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate?
The InChIKey is GMGXZNDWCDKLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-2-3-17-29-22-12-10-11-21(18-22)25-24(28)30-23(19-26-13-6-4-7-14-26)20-27-15-8-5-9-16-27/h10-12,18,23H,2-9,13-17,19-20H2,1H3,(H,25,28).
What are the key properties of 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate?
1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate has a molecular weight of 417.59 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate is sourced from PubChem (CID 3087334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).