N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine

C20H24ClN3O — CID 160719015

IUPACN-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine
SMILESC=C1CC[C@@H](CNCc2ncc(-c3cccc(C)c3Cl)nc2OC)C1
InChIInChI=1S/C20H24ClN3O/c1-13-7-8-15(9-13)10-22-11-18-20(25-3)24-17(12-23-18)16-6-4-5-14(2)19(16)21/h4-6,12,15,22H,1,7-11H2,2-3H3/t15-/m1/s1
InChIKeyXDZQCLLPUJEGCI-OAHLLOKOSA-N
MW357.89 g/mol
LogP4.56
Rot. Bonds6

About N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine

N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine (PubChem CID 160719015) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine
PubChem CID160719015
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC NameN-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine
SMILESC=C1CC[C@@H](CNCc2ncc(-c3cccc(C)c3Cl)nc2OC)C1
InChIInChI=1S/C20H24ClN3O/c1-13-7-8-15(9-13)10-22-11-18-20(25-3)24-17(12-23-18)16-6-4-5-14(2)19(16)21/h4-6,12,15,22H,1,7-11H2,2-3H3/t15-/m1/s1
InChIKeyXDZQCLLPUJEGCI-OAHLLOKOSA-N
XLogP4.56
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine;(5R)-5-[3-[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]propyl]pyrrolidin-2-one
CID 160719013
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclopentylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232090
N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine
CID 170232299
3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol
CID 139430050
N-[[5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
CID 170226891
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429908
5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170234644
N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
CID 170228057
1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol
CID 170228617
5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(4-hydroxypent-4-enylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170233913
N-[2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]ethyl]acetamide
CID 170228602
5-[[[5-[3-[3-[5-(azetidin-1-ylmethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232703

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine?
The IUPAC name of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine (CID 160719015) is N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine.
What is the SMILES notation for N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine?
The canonical SMILES for N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine is C=C1CC[C@@H](CNCc2ncc(-c3cccc(C)c3Cl)nc2OC)C1.
What is the InChIKey of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine?
The InChIKey is XDZQCLLPUJEGCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-13-7-8-15(9-13)10-22-11-18-20(25-3)24-17(12-23-18)16-6-4-5-14(2)19(16)21/h4-6,12,15,22H,1,7-11H2,2-3H3/t15-/m1/s1.
What are the key properties of N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine?
N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine has a molecular weight of 357.89 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-3-methylphenyl)-3-methoxypyrazin-2-yl]methyl]-1-[(1R)-3-methylidenecyclopentyl]methanamine is sourced from PubChem (CID 160719015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).