tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride

C27H38ClN3O4 — CID 162671629

IUPACtert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(C(=O)OC(C)(C)C)c2)CC1.Cl
InChIInChI=1S/C27H37N3O4.ClH/c1-27(2,3)34-26(32)21-10-9-11-22(20-21)28-25(31)14-7-8-15-29-16-18-30(19-17-29)23-12-5-6-13-24(23)33-4;/h5-6,9-13,20H,7-8,14-19H2,1-4H3,(H,28,31);1H
InChIKeyDKRSHAROIQQHML-UHFFFAOYSA-N
MW504.07 g/mol
LogP5.00
Rot. Bonds9

About tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride

tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride (PubChem CID 162671629) has the molecular formula C27H38ClN3O4 and a molecular weight of 504.07 g/mol. Its IUPAC name is tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride
PubChem CID162671629
Molecular FormulaC27H38ClN3O4
Molecular Weight504.07 g/mol
Exact Mass503.26
IUPAC Nametert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(C(=O)OC(C)(C)C)c2)CC1.Cl
InChIInChI=1S/C27H37N3O4.ClH/c1-27(2,3)34-26(32)21-10-9-11-22(20-21)28-25(31)14-7-8-15-29-16-18-30(19-17-29)23-12-5-6-13-24(23)33-4;/h5-6,9-13,20H,7-8,14-19H2,1-4H3,(H,28,31);1H
InChIKeyDKRSHAROIQQHML-UHFFFAOYSA-N
XLogP5.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluanisone
CID 15139
GR-103691
CID 4302960
Mazapertine
CID 60820
N-(1,1-Dimethylethyl)-4-(2-methoxyphenyl)-alpha-phenyl-1-piperazinepropanamide
CID 115111
Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457069
(2S)-N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
CID 6604840
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino}-N,N-dimethylbenzamide
CID 10572854
Azepan-1-yl-{3-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10811379
Azepan-1-yl-{3-[4-(2-ethoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10835967
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 10939167
Azepan-1-yl-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 11797167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride?
The IUPAC name of tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride (CID 162671629) is tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride.
What is the SMILES notation for tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride?
The canonical SMILES for tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride is COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(C(=O)OC(C)(C)C)c2)CC1.Cl.
What is the InChIKey of tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride?
The InChIKey is DKRSHAROIQQHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4.ClH/c1-27(2,3)34-26(32)21-10-9-11-22(20-21)28-25(31)14-7-8-15-29-16-18-30(19-17-29)23-12-5-6-13-24(23)33-4;/h5-6,9-13,20H,7-8,14-19H2,1-4H3,(H,28,31);1H.
What are the key properties of tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride?
tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride has a molecular weight of 504.07 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoylamino]benzoate;hydrochloride is sourced from PubChem (CID 162671629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).