(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone

C22H27N3O — CID 24963547

IUPAC(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone
SMILESCN1CCCC2(CCN(C(=O)c3ccc(N)cc3)c3ccccc3C2)C1
InChIInChI=1S/C22H27N3O/c1-24-13-4-11-22(16-24)12-14-25(20-6-3-2-5-18(20)15-22)21(26)17-7-9-19(23)10-8-17/h2-3,5-10H,4,11-16,23H2,1H3
InChIKeyQWINOFCRMGXNTC-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.57
Rot. Bonds1

About (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone

(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone (PubChem CID 24963547) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone
PubChem CID24963547
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone
SMILESCN1CCCC2(CCN(C(=O)c3ccc(N)cc3)c3ccccc3C2)C1
InChIInChI=1S/C22H27N3O/c1-24-13-4-11-22(16-24)12-14-25(20-6-3-2-5-18(20)15-22)21(26)17-7-9-19(23)10-8-17/h2-3,5-10H,4,11-16,23H2,1H3
InChIKeyQWINOFCRMGXNTC-UHFFFAOYSA-N
XLogP3.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
N-phenyl-4-(spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-carbonyl)benzamide
CID 142106799
(3-methoxy-4-nitrophenyl)-spiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclohexane]-1-ylmethanone
CID 142106724
(4-chlorophenyl)-[1'-(cyclopropylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]methanone
CID 134787655
N-hydroxy-1'-methylspiro[1,3-dihydroindene-2,3'-piperidine]-5-carboxamide
CID 138707615
(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
CID 19608040
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
(4-aminophenyl)-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19607756
N-[4-[1'-[2-(dimethylamino)acetyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-1-carbonyl]phenyl]-2-phenylbenzamide
CID 24964977
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752824

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone (CID 24963547) is (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone is CN1CCCC2(CCN(C(=O)c3ccc(N)cc3)c3ccccc3C2)C1.
What is the InChIKey of (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone?
The InChIKey is QWINOFCRMGXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-24-13-4-11-22(16-24)12-14-25(20-6-3-2-5-18(20)15-22)21(26)17-7-9-19(23)10-8-17/h2-3,5-10H,4,11-16,23H2,1H3.
What are the key properties of (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone?
(4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone has a molecular weight of 349.48 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(1'-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-piperidine]-1-yl)methanone is sourced from PubChem (CID 24963547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).