N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid

C19H25NO6 — CID 2944317

IUPACN-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
SMILESCOc1ccc(OCC#CCNC2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO2.C2H2O4/c1-19-16-9-11-17(12-10-16)20-14-6-5-13-18-15-7-3-2-4-8-15;3-1(4)2(5)6/h9-12,15,18H,2-4,7-8,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPSWIKSVFAGMBKN-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.16
Rot. Bonds5

About N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid

N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid (PubChem CID 2944317) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid.

Molecular Properties

Compound NameN-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
PubChem CID2944317
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC NameN-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid
SMILESCOc1ccc(OCC#CCNC2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO2.C2H2O4/c1-19-16-9-11-17(12-10-16)20-14-6-5-13-18-15-7-3-2-4-8-15;3-1(4)2(5)6/h9-12,15,18H,2-4,7-8,13-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyPSWIKSVFAGMBKN-UHFFFAOYSA-N
XLogP2.16
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclopentanamine
CID 2195603
N-[4-(4-chlorophenoxy)but-2-ynyl]cyclopentanamine;oxalic acid
CID 2961140
cyclohexyl-[4-(4-methoxyphenoxy)but-2-ynyl]azanium
CID 2195255
2-(cycloheptylamino)-1-(4-methoxyphenyl)ethanone
CID 2404150
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-cyclohexyl-3-(4-methoxyphenoxy)propanamide
CID 974927
methyl 2-cyclopentyl-3-(4-methoxyphenoxy)propanoate
CID 117245908
4-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 60810220
N-[2-(4-methoxyphenyl)ethyl]cyclohexanamine;hydrochloride
CID 23106150
(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 6522836
2-(cyclohexylamino)-2-(4-methoxyphenyl)acetic acid
CID 54892880
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid?
The IUPAC name of N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid (CID 2944317) is N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid.
What is the SMILES notation for N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid?
The canonical SMILES for N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid is COc1ccc(OCC#CCNC2CCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid?
The InChIKey is PSWIKSVFAGMBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C2H2O4/c1-19-16-9-11-17(12-10-16)20-14-6-5-13-18-15-7-3-2-4-8-15;3-1(4)2(5)6/h9-12,15,18H,2-4,7-8,13-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid?
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid has a molecular weight of 363.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclohexanamine;oxalic acid is sourced from PubChem (CID 2944317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).