(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride

C28H34ClN3O3 — CID 90467592

IUPAC(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(Cc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C28H33N3O3.ClH/c1-33-27-11-6-5-10-26(27)31-20-18-30(19-21-31)17-7-16-29-28(32)34-25-14-12-24(13-15-25)22-23-8-3-2-4-9-23;/h2-6,8-15H,7,16-22H2,1H3,(H,29,32);1H
InChIKeyHFTLWOTZKXGLHY-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.01
Rot. Bonds9

About (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride

(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (PubChem CID 90467592) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.

Molecular Properties

Compound Name(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
PubChem CID90467592
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(Cc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C28H33N3O3.ClH/c1-33-27-11-6-5-10-26(27)31-20-18-30(19-21-31)17-7-16-29-28(32)34-25-14-12-24(13-15-25)22-23-8-3-2-4-9-23;/h2-6,8-15H,7,16-22H2,1H3,(H,29,32);1H
InChIKeyHFTLWOTZKXGLHY-UHFFFAOYSA-N
XLogP5.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.01
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

[5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 70516087
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-phenylmethoxyphenyl)acetamide
CID 67015267
[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
CID 90467323
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389638
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10248783
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
N'-(2,3-dimethylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389708
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667
1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 23609325
3-[[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-1,1-dimethylurea
CID 44538852
2-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11027407

Frequently Asked Questions

What is the IUPAC name of (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The IUPAC name of (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (CID 90467592) is (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.
What is the SMILES notation for (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The canonical SMILES for (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(Cc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The InChIKey is HFTLWOTZKXGLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.ClH/c1-33-27-11-6-5-10-26(27)31-20-18-30(19-21-31)17-7-16-29-28(32)34-25-14-12-24(13-15-25)22-23-8-3-2-4-9-23;/h2-6,8-15H,7,16-22H2,1H3,(H,29,32);1H.
What are the key properties of (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride has a molecular weight of 496.05 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is sourced from PubChem (CID 90467592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).