2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

C46H67N5O6 — CID 11445705

IUPAC2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
SMILESCCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.CNC[C@H](O)c1cccc(O)c1.COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIInChI=1S/C20H31NO3.C17H23N3O.C9H13NO2/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;1-10-6-9(12)7-3-2-4-8(11)5-7/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;4-11H,12-14H2,1-3H3;2-5,9-12H,6H2,1H3/t;;9-/m..0/s1
InChIKeyYQMWGTMGPRSAAC-ASBJOMSESA-N
MW786.07 g/mol
LogP6.70
Rot. Bonds20

About 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine (PubChem CID 11445705) has the molecular formula C46H67N5O6 and a molecular weight of 786.07 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
PubChem CID11445705
Molecular FormulaC46H67N5O6
Molecular Weight786.07 g/mol
Exact Mass785.51
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
SMILESCCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.CNC[C@H](O)c1cccc(O)c1.COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIInChI=1S/C20H31NO3.C17H23N3O.C9H13NO2/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;1-10-6-9(12)7-3-2-4-8(11)5-7/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;4-11H,12-14H2,1-3H3;2-5,9-12H,6H2,1H3/t;;9-/m..0/s1
InChIKeyYQMWGTMGPRSAAC-ASBJOMSESA-N
XLogP6.70
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.07
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
The IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine (CID 11445705) is 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine.
What is the SMILES notation for 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
The canonical SMILES for 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine is CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.CNC[C@H](O)c1cccc(O)c1.COc1ccc(CN(CCN(C)C)c2ccccn2)cc1.
What is the InChIKey of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
The InChIKey is YQMWGTMGPRSAAC-ASBJOMSESA-N. The full InChI is InChI=1S/C20H31NO3.C17H23N3O.C9H13NO2/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;1-10-6-9(12)7-3-2-4-8(11)5-7/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;4-11H,12-14H2,1-3H3;2-5,9-12H,6H2,1H3/t;;9-/m..0/s1.
What are the key properties of 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine?
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine has a molecular weight of 786.07 g/mol, XLogP of 6.70, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine is sourced from PubChem (CID 11445705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).