N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide

C28H35BrN4O2 — CID 22458093

IUPACN-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide
SMILESCOc1ccc(Br)c(CN2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C28H35BrN4O2/c1-35-25-11-12-26(29)24(19-25)21-32-15-13-31(14-16-32)17-18-33(27-10-6-5-9-23(27)20-30)28(34)22-7-3-2-4-8-22/h5-6,9-12,19,22H,2-4,7-8,13-18,21H2,1H3
InChIKeyWAAYQLOOHGOEGZ-UHFFFAOYSA-N
MW539.52 g/mol
LogP5.06
Rot. Bonds8

About N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide

N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide (PubChem CID 22458093) has the molecular formula C28H35BrN4O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide
PubChem CID22458093
Molecular FormulaC28H35BrN4O2
Molecular Weight539.52 g/mol
Exact Mass538.19
IUPAC NameN-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide
SMILESCOc1ccc(Br)c(CN2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C28H35BrN4O2/c1-35-25-11-12-26(29)24(19-25)21-32-15-13-31(14-16-32)17-18-33(27-10-6-5-9-23(27)20-30)28(34)22-7-3-2-4-8-22/h5-6,9-12,19,22H,2-4,7-8,13-18,21H2,1H3
InChIKeyWAAYQLOOHGOEGZ-UHFFFAOYSA-N
XLogP5.06
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 174294510
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CID 65327008
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1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 22458201
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CID 79174330
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CID 65323423
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide (CID 22458093) is N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide is COc1ccc(Br)c(CN2CCN(CCN(C(=O)C3CCCCC3)c3ccccc3C#N)CC2)c1.
What is the InChIKey of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide?
The InChIKey is WAAYQLOOHGOEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O2/c1-35-25-11-12-26(29)24(19-25)21-32-15-13-31(14-16-32)17-18-33(27-10-6-5-9-23(27)20-30)28(34)22-7-3-2-4-8-22/h5-6,9-12,19,22H,2-4,7-8,13-18,21H2,1H3.
What are the key properties of N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide?
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide has a molecular weight of 539.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-N-(2-cyanophenyl)cyclohexanecarboxamide is sourced from PubChem (CID 22458093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).