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

C27H39ClN4O3 — CID 70516087

IUPAC[5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(CC3CCCCC3)cn2)CC1.Cl
InChIInChI=1S/C27H38N4O3.ClH/c1-33-25-11-6-5-10-24(25)31-18-16-30(17-19-31)15-7-14-28-27(32)34-26-13-12-23(21-29-26)20-22-8-3-2-4-9-22;/h5-6,10-13,21-22H,2-4,7-9,14-20H2,1H3,(H,28,32);1H
InChIKeyBTOHFHANWWLFDF-UHFFFAOYSA-N
MW503.09 g/mol
LogP4.94
Rot. Bonds9

About [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride

[5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (PubChem CID 70516087) has the molecular formula C27H39ClN4O3 and a molecular weight of 503.09 g/mol. Its IUPAC name is [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.

Molecular Properties

Compound Name[5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
PubChem CID70516087
Molecular FormulaC27H39ClN4O3
Molecular Weight503.09 g/mol
Exact Mass502.27
IUPAC Name[5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(CC3CCCCC3)cn2)CC1.Cl
InChIInChI=1S/C27H38N4O3.ClH/c1-33-25-11-6-5-10-24(25)31-18-16-30(17-19-31)15-7-14-28-27(32)34-26-13-12-23(21-29-26)20-22-8-3-2-4-9-22;/h5-6,10-13,21-22H,2-4,7-9,14-20H2,1H3,(H,28,32);1H
InChIKeyBTOHFHANWWLFDF-UHFFFAOYSA-N
XLogP4.94
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.09
LogP ≤ 54.94
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

N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 90467592
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]cyclopentanamine
CID 110624557
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-phenylmethoxyphenyl)acetamide
CID 67015267
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide
CID 71658206
1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 23609325
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 141363458
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]piperidine-2,6-diol;hydrochloride
CID 141019598
2-[2-(2-methoxyphenyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acetamide
CID 72548353
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylcyclohexanecarboxamide
CID 139835093

Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The IUPAC name of [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (CID 70516087) is [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.
What is the SMILES notation for [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The canonical SMILES for [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(CC3CCCCC3)cn2)CC1.Cl.
What is the InChIKey of [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The InChIKey is BTOHFHANWWLFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3.ClH/c1-33-25-11-6-5-10-24(25)31-18-16-30(17-19-31)15-7-14-28-27(32)34-26-13-12-23(21-29-26)20-22-8-3-2-4-9-22;/h5-6,10-13,21-22H,2-4,7-9,14-20H2,1H3,(H,28,32);1H.
What are the key properties of [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
[5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride has a molecular weight of 503.09 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylmethyl)-2-pyridinyl] N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is sourced from PubChem (CID 70516087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).