N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine

C31H33ClN2O — CID 11656014

IUPACN-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN(CC1CC1)C1CCCC1
InChIInChI=1S/C31H33ClN2O/c1-23-20-24(8-15-29-16-12-27(21-33-29)26-10-13-28(32)14-11-26)9-17-31(23)35-19-18-34(22-25-6-7-25)30-4-2-3-5-30/h9-14,16-17,20-21,25,30H,2-7,18-19,22H2,1H3
InChIKeyUFXGBLFZIISJCK-UHFFFAOYSA-N
MW485.07 g/mol
LogP7.14
Rot. Bonds8

About N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine

N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine (PubChem CID 11656014) has the molecular formula C31H33ClN2O and a molecular weight of 485.07 g/mol. Its IUPAC name is N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine.

Molecular Properties

Compound NameN-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine
PubChem CID11656014
Molecular FormulaC31H33ClN2O
Molecular Weight485.07 g/mol
Exact Mass484.23
IUPAC NameN-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN(CC1CC1)C1CCCC1
InChIInChI=1S/C31H33ClN2O/c1-23-20-24(8-15-29-16-12-27(21-33-29)26-10-13-28(32)14-11-26)9-17-31(23)35-19-18-34(22-25-6-7-25)30-4-2-3-5-30/h9-14,16-17,20-21,25,30H,2-7,18-19,22H2,1H3
InChIKeyUFXGBLFZIISJCK-UHFFFAOYSA-N
XLogP7.14
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine
CID 69065044
3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine
CID 69057529
[1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine
CID 69055446
(1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 11496800
8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 73022289
4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol
CID 142782368
N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine
CID 59835756
5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine
CID 91166991
N-[2-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]indol-1-yl]ethyl]-N-(cyclopropylmethyl)propan-1-amine
CID 59835856
tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
CID 141232903
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine
CID 59835849
1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 59835765

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine?
The IUPAC name of N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine (CID 11656014) is N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine.
What is the SMILES notation for N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine?
The canonical SMILES for N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN(CC1CC1)C1CCCC1.
What is the InChIKey of N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine?
The InChIKey is UFXGBLFZIISJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O/c1-23-20-24(8-15-29-16-12-27(21-33-29)26-10-13-28(32)14-11-26)9-17-31(23)35-19-18-34(22-25-6-7-25)30-4-2-3-5-30/h9-14,16-17,20-21,25,30H,2-7,18-19,22H2,1H3.
What are the key properties of N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine?
N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine has a molecular weight of 485.07 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine is sourced from PubChem (CID 11656014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).