methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate

C26H33N3O4 — CID 123610224

IUPACmethyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(O)C1=Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H33N3O4/c1-3-11-29(12-4-13-30)26(32)22-15-21-10-9-20(16-23(21)28-24(27)17-22)19-7-5-18(6-8-19)14-25(31)33-2/h5-10,15-16,26,30,32H,3-4,11-14,17H2,1-2H3,(H2,27,28)
InChIKeyVDAVBVZONRGZSO-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.26
Rot. Bonds10

About methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate

methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 123610224) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID123610224
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namemethyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCCO)C(O)C1=Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H33N3O4/c1-3-11-29(12-4-13-30)26(32)22-15-21-10-9-20(16-23(21)28-24(27)17-22)19-7-5-18(6-8-19)14-25(31)33-2/h5-10,15-16,26,30,32H,3-4,11-14,17H2,1-2H3,(H2,27,28)
InChIKeyVDAVBVZONRGZSO-UHFFFAOYSA-N
XLogP3.26
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[ethyl(methyl)amino]methyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 58228544
3-(dimethylamino)propyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943868
6-[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-2-(2-hydroxyethyl)phthalazin-1-one
CID 138656433
[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepin-8-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 155198749
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
CID 158838903
2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide
CID 138492329
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-amino-4-[(dipropylamino)-hydroxymethyl]-N-[(3S)-1-phenylpyrrolidin-3-yl]-3H-1-benzazepine-8-carboxamide
CID 146622550
4-(2-amino-4-propan-2-yl-3H-1-benzazepin-8-yl)benzaldehyde
CID 129058559
2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid
CID 155406733
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine
CID 131969299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate (CID 123610224) is methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCCO)C(O)C1=Cc2ccc(-c3ccc(CC(=O)OC)cc3)cc2N=C(N)C1.
What is the InChIKey of methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is VDAVBVZONRGZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-11-29(12-4-13-30)26(32)22-15-21-10-9-20(16-23(21)28-24(27)17-22)19-7-5-18(6-8-19)14-25(31)33-2/h5-10,15-16,26,30,32H,3-4,11-14,17H2,1-2H3,(H2,27,28).
What are the key properties of methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate?
methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 451.57 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-amino-4-[hydroxy-[3-hydroxypropyl(propyl)amino]methyl]-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 123610224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).