methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen

C28H47N7O — CID 176715296

IUPACmethanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen
SMILESCN.CNCc1cccc(N2C/C(=C\N=C\Nc3ccc(N4CCCC4)c(C)c3)[C@](C)(COC)C2)n1.[H][H].[H][H]
InChIInChI=1S/C27H38N6O.CH5N.2H2/c1-21-14-23(10-11-25(21)32-12-5-6-13-32)30-20-29-15-22-17-33(18-27(22,2)19-34-4)26-9-7-8-24(31-26)16-28-3;1-2;;/h7-11,14-15,20,28H,5-6,12-13,16-19H2,1-4H3,(H,29,30);2H2,1H3;2*1H/b22-15+;;;/t27-;;;/m0.../s1
InChIKeyFBENCJMAEZKAHJ-ZNTKPSIMSA-N
MW497.73 g/mol
LogP4.27
Rot. Bonds9

About methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen

methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen (PubChem CID 176715296) has the molecular formula C28H47N7O and a molecular weight of 497.73 g/mol. Its IUPAC name is methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen.

Molecular Properties

Compound Namemethanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen
PubChem CID176715296
Molecular FormulaC28H47N7O
Molecular Weight497.73 g/mol
Exact Mass497.38
IUPAC Namemethanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen
SMILESCN.CNCc1cccc(N2C/C(=C\N=C\Nc3ccc(N4CCCC4)c(C)c3)[C@](C)(COC)C2)n1.[H][H].[H][H]
InChIInChI=1S/C27H38N6O.CH5N.2H2/c1-21-14-23(10-11-25(21)32-12-5-6-13-32)30-20-29-15-22-17-33(18-27(22,2)19-34-4)26-9-7-8-24(31-26)16-28-3;1-2;;/h7-11,14-15,20,28H,5-6,12-13,16-19H2,1-4H3,(H,29,30);2H2,1H3;2*1H/b22-15+;;;/t27-;;;/m0.../s1
InChIKeyFBENCJMAEZKAHJ-ZNTKPSIMSA-N
XLogP4.27
TPSA91.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.73
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen?
The IUPAC name of methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen (CID 176715296) is methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen.
What is the SMILES notation for methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen?
The canonical SMILES for methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen is CN.CNCc1cccc(N2C/C(=C\N=C\Nc3ccc(N4CCCC4)c(C)c3)[C@](C)(COC)C2)n1.[H][H].[H][H].
What is the InChIKey of methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen?
The InChIKey is FBENCJMAEZKAHJ-ZNTKPSIMSA-N. The full InChI is InChI=1S/C27H38N6O.CH5N.2H2/c1-21-14-23(10-11-25(21)32-12-5-6-13-32)30-20-29-15-22-17-33(18-27(22,2)19-34-4)26-9-7-8-24(31-26)16-28-3;1-2;;/h7-11,14-15,20,28H,5-6,12-13,16-19H2,1-4H3,(H,29,30);2H2,1H3;2*1H/b22-15+;;;/t27-;;;/m0.../s1.
What are the key properties of methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen?
methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen has a molecular weight of 497.73 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;N'-[(Z)-[(4S)-4-(methoxymethyl)-4-methyl-1-[6-(methylaminomethyl)-2-pyridinyl]pyrrolidin-3-ylidene]methyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimidamide;molecular hydrogen is sourced from PubChem (CID 176715296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).