N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine

C32H39N5O4 — CID 67814371

IUPACN'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine
SMILESCOc1ccnc(CNCCNCCNCc2nccc(OC)c2OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C32H39N5O4/c1-38-29-13-15-36-27(31(29)40-23-25-9-5-3-6-10-25)21-34-19-17-33-18-20-35-22-28-32(30(39-2)14-16-37-28)41-24-26-11-7-4-8-12-26/h3-16,33-35H,17-24H2,1-2H3
InChIKeyVVQHYHFNQLLXED-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.12
Rot. Bonds18

About N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine

N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine (PubChem CID 67814371) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine
PubChem CID67814371
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC NameN'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine
SMILESCOc1ccnc(CNCCNCCNCc2nccc(OC)c2OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C32H39N5O4/c1-38-29-13-15-36-27(31(29)40-23-25-9-5-3-6-10-25)21-34-19-17-33-18-20-35-22-28-32(30(39-2)14-16-37-28)41-24-26-11-7-4-8-12-26/h3-16,33-35H,17-24H2,1-2H3
InChIKeyVVQHYHFNQLLXED-UHFFFAOYSA-N
XLogP4.12
TPSA98.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
CID 103172287
[3,4-bis(phenylmethoxy)-2-pyridinyl]methanol
CID 11324699
N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115
3-[(3,4-dimethoxy-2-pyridinyl)methylamino]propan-1-ol
CID 103172250
2-benzyl-3,4-dimethoxypyridine
CID 141149610
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 103172132
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2959356
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(4-methylphenyl)methanamine
CID 103172192
1-(2-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]methanamine
CID 103172321
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
4-[(3,4-dimethoxy-2-pyridinyl)methylamino]butanamide
CID 103172274
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine (CID 67814371) is N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine is COc1ccnc(CNCCNCCNCc2nccc(OC)c2OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is VVQHYHFNQLLXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-38-29-13-15-36-27(31(29)40-23-25-9-5-3-6-10-25)21-34-19-17-33-18-20-35-22-28-32(30(39-2)14-16-37-28)41-24-26-11-7-4-8-12-26/h3-16,33-35H,17-24H2,1-2H3.
What are the key properties of N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine?
N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 557.70 g/mol, XLogP of 4.12, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methyl]-N-[2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 67814371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).