[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone

C25H29N3O3 — CID 170210159

IUPAC[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCOC(O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N/C(=N/C)C1
InChIInChI=1S/C25H29N3O3/c1-3-31-25(30)21-15-20-14-19(10-11-22(20)27-23(16-21)26-2)17-6-8-18(9-7-17)24(29)28-12-4-5-13-28/h6-11,14-15,25,30H,3-5,12-13,16H2,1-2H3,(H,26,27)
InChIKeyXYTQIYCXELRDLY-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.17
Rot. Bonds5

About [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 170210159) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID170210159
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCOC(O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N/C(=N/C)C1
InChIInChI=1S/C25H29N3O3/c1-3-31-25(30)21-15-20-14-19(10-11-22(20)27-23(16-21)26-2)17-6-8-18(9-7-17)24(29)28-12-4-5-13-28/h6-11,14-15,25,30H,3-5,12-13,16H2,1-2H3,(H,26,27)
InChIKeyXYTQIYCXELRDLY-UHFFFAOYSA-N
XLogP4.17
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
2-amino-N-oxo-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxamide
CID 130350216
N-butyl-2-[2-(dimethylamino)ethylimino]-8-[4-(piperidine-1-carbonyl)phenyl]-N-propyl-1,3-dihydro-1-benzazepine-4-carboxamide
CID 164843624
ethyl 1-amino-9-chloro-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylate
CID 130350207
[3-(4-ethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 162660899
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
ethyl 2-(aminodiazenyl)-7-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 130350237
azocan-1-yl-[4-(4-hydroxy-3-methoxyphenyl)phenyl]methanone
CID 118777173
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-[3-(1-methoxyethyl)phenyl]phenyl]-piperidin-1-ylmethanone
CID 119065535
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488

Frequently Asked Questions

What is the IUPAC name of [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 170210159) is [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone is CCOC(O)C1=Cc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2N/C(=N/C)C1.
What is the InChIKey of [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is XYTQIYCXELRDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-31-25(30)21-15-20-14-19(10-11-22(20)27-23(16-21)26-2)17-6-8-18(9-7-17)24(29)28-12-4-5-13-28/h6-11,14-15,25,30H,3-5,12-13,16H2,1-2H3,(H,26,27).
What are the key properties of [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 419.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[ethoxy(hydroxy)methyl]-2-methylimino-1,3-dihydro-1-benzazepin-7-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 170210159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).