methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide

C28H32F3N5O3 — CID 144500913

IUPACmethanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide
SMILESC=N/C(=N\c1ccc(OCCCN2CCOCC2)cc1-c1cccc(OC(F)(F)F)c1)c1cccnc1.CN
InChIInChI=1S/C27H27F3N4O3.CH5N/c1-31-26(21-6-3-10-32-19-21)33-25-9-8-22(36-14-4-11-34-12-15-35-16-13-34)18-24(25)20-5-2-7-23(17-20)37-27(28,29)30;1-2/h2-3,5-10,17-19H,1,4,11-16H2;2H2,1H3/b33-26-;
InChIKeyQNLDSFQUQVJGHK-JQNOUJABSA-N
MW543.59 g/mol
LogP5.10
Rot. Bonds9

About methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide

methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide (PubChem CID 144500913) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide.

Molecular Properties

Compound Namemethanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide
PubChem CID144500913
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Namemethanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide
SMILESC=N/C(=N\c1ccc(OCCCN2CCOCC2)cc1-c1cccc(OC(F)(F)F)c1)c1cccnc1.CN
InChIInChI=1S/C27H27F3N4O3.CH5N/c1-31-26(21-6-3-10-32-19-21)33-25-9-8-22(36-14-4-11-34-12-15-35-16-13-34)18-24(25)20-5-2-7-23(17-20)37-27(28,29)30;1-2/h2-3,5-10,17-19H,1,4,11-16H2;2H2,1H3/b33-26-;
InChIKeyQNLDSFQUQVJGHK-JQNOUJABSA-N
XLogP5.10
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-(3-morpholin-4-ylpropyl)-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 117080926
2-morpholin-4-ylethyl pyridine-3-carboxylate;hydrochloride
CID 50944397
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-3-ylinden-1-one
CID 51002145
4-[3-(3-iodophenoxy)propyl]morpholine
CID 47520354
4-[1-pyridin-3-yl-2-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]morpholine
CID 143520405
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25015279
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
3-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyridin-3-ylinden-1-one
CID 51002367
4-[3-(3-propan-2-ylphenoxy)propyl]morpholine
CID 42562888
(NE)-N-[1-[3-(2-morpholin-4-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 43186630
N-(2-morpholin-4-ylethyl)-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285476

Frequently Asked Questions

What is the IUPAC name of methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide?
The IUPAC name of methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide (CID 144500913) is methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide.
What is the SMILES notation for methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide?
The canonical SMILES for methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide is C=N/C(=N\c1ccc(OCCCN2CCOCC2)cc1-c1cccc(OC(F)(F)F)c1)c1cccnc1.CN.
What is the InChIKey of methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide?
The InChIKey is QNLDSFQUQVJGHK-JQNOUJABSA-N. The full InChI is InChI=1S/C27H27F3N4O3.CH5N/c1-31-26(21-6-3-10-32-19-21)33-25-9-8-22(36-14-4-11-34-12-15-35-16-13-34)18-24(25)20-5-2-7-23(17-20)37-27(28,29)30;1-2/h2-3,5-10,17-19H,1,4,11-16H2;2H2,1H3/b33-26-;.
What are the key properties of methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide?
methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide has a molecular weight of 543.59 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;N-methylidene-N'-[4-(3-morpholin-4-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]phenyl]pyridine-3-carboximidamide is sourced from PubChem (CID 144500913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).