3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide

C24H39N3O4 — CID 143914543

IUPAC3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide
SMILESCN/C=C(\N)c1cccc(CCOCCC(=O)N(CC(O)OC)C2CCCCCC2)c1
InChIInChI=1S/C24H39N3O4/c1-26-17-22(25)20-9-7-8-19(16-20)12-14-31-15-13-23(28)27(18-24(29)30-2)21-10-5-3-4-6-11-21/h7-9,16-17,21,24,26,29H,3-6,10-15,18,25H2,1-2H3/b22-17-
InChIKeyCQCZXDHWSVJODS-XLNRJJMWSA-N
MW433.59 g/mol
LogP2.63
Rot. Bonds12

About 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide

3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide (PubChem CID 143914543) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide
PubChem CID143914543
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide
SMILESCN/C=C(\N)c1cccc(CCOCCC(=O)N(CC(O)OC)C2CCCCCC2)c1
InChIInChI=1S/C24H39N3O4/c1-26-17-22(25)20-9-7-8-19(16-20)12-14-31-15-13-23(28)27(18-24(29)30-2)21-10-5-3-4-6-11-21/h7-9,16-17,21,24,26,29H,3-6,10-15,18,25H2,1-2H3/b22-17-
InChIKeyCQCZXDHWSVJODS-XLNRJJMWSA-N
XLogP2.63
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide?
The IUPAC name of 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide (CID 143914543) is 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide?
The canonical SMILES for 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide is CN/C=C(\N)c1cccc(CCOCCC(=O)N(CC(O)OC)C2CCCCCC2)c1.
What is the InChIKey of 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide?
The InChIKey is CQCZXDHWSVJODS-XLNRJJMWSA-N. The full InChI is InChI=1S/C24H39N3O4/c1-26-17-22(25)20-9-7-8-19(16-20)12-14-31-15-13-23(28)27(18-24(29)30-2)21-10-5-3-4-6-11-21/h7-9,16-17,21,24,26,29H,3-6,10-15,18,25H2,1-2H3/b22-17-.
What are the key properties of 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide?
3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide has a molecular weight of 433.59 g/mol, XLogP of 2.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]ethoxy]-N-cycloheptyl-N-(2-hydroxy-2-methoxyethyl)propanamide is sourced from PubChem (CID 143914543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).