(3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate

C21H27N3O3 — CID 71541070

IUPAC(3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)Oc2cccc(N3CCNCC3)c2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-15-26-19-9-7-17(8-10-19)23-21(25)27-20-6-4-5-18(16-20)24-13-11-22-12-14-24/h4-10,16,22H,2-3,11-15H2,1H3,(H,23,25)
InChIKeySFZOMIUWFZEMNS-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.89
Rot. Bonds7

About (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate

(3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate (PubChem CID 71541070) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate.

Molecular Properties

Compound Name(3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate
PubChem CID71541070
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)Oc2cccc(N3CCNCC3)c2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-15-26-19-9-7-17(8-10-19)23-21(25)27-20-6-4-5-18(16-20)24-13-11-22-12-14-24/h4-10,16,22H,2-3,11-15H2,1H3,(H,23,25)
InChIKeySFZOMIUWFZEMNS-UHFFFAOYSA-N
XLogP3.89
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3229501
1-(3-ethoxyphenyl)piperazine
CID 14519634
1-[3-(2-ethylhexoxy)phenyl]piperazine
CID 63459959
(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate
CID 4525207
3-butoxy-N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 2200234
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
1-(5-butoxy-3-pyridinyl)piperazine
CID 22478494
propyl 3-piperazin-1-ylbenzoate
CID 175170803
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
N-[2-(benzenesulfonamido)-4-piperazin-1-ylphenyl]-4-butoxybenzenesulfonamide;hydrochloride
CID 22272453

Frequently Asked Questions

What is the IUPAC name of (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate?
The IUPAC name of (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate (CID 71541070) is (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate.
What is the SMILES notation for (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate?
The canonical SMILES for (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate is CCCCOc1ccc(NC(=O)Oc2cccc(N3CCNCC3)c2)cc1.
What is the InChIKey of (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate?
The InChIKey is SFZOMIUWFZEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-3-15-26-19-9-7-17(8-10-19)23-21(25)27-20-6-4-5-18(16-20)24-13-11-22-12-14-24/h4-10,16,22H,2-3,11-15H2,1H3,(H,23,25).
What are the key properties of (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate?
(3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate has a molecular weight of 369.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-piperazin-1-ylphenyl) N-(4-butoxyphenyl)carbamate is sourced from PubChem (CID 71541070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).