(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine

C22H26N2O3 — CID 7367290

IUPAC(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
SMILESO/N=C(/CCCN1CC[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O3/c25-23-20(18-8-9-21-22(15-18)27-14-13-26-21)7-4-11-24-12-10-19(16-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19,25H,4,7,10-14,16H2/b23-20-/t19-/m1/s1
InChIKeyYHUSZJFVJPKOKC-IGTQYIEMSA-N
MW366.46 g/mol
LogP3.91
Rot. Bonds6

About (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine

(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine (PubChem CID 7367290) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
PubChem CID7367290
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine
SMILESO/N=C(/CCCN1CC[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O3/c25-23-20(18-8-9-21-22(15-18)27-14-13-26-21)7-4-11-24-12-10-19(16-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19,25H,4,7,10-14,16H2/b23-20-/t19-/m1/s1
InChIKeyYHUSZJFVJPKOKC-IGTQYIEMSA-N
XLogP3.91
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199
3-(4-chlorophenyl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 155273075
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]pyridin-2-amine
CID 139834918
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-2,3-dihydropyrrol-1-yl)propan-1-one
CID 178137499
9-(3-phenylpyrrolidin-1-yl)nonane-1-thiol
CID 105343948

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine (CID 7367290) is (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine is O/N=C(/CCCN1CC[C@@H](c2ccccc2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine?
The InChIKey is YHUSZJFVJPKOKC-IGTQYIEMSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-23-20(18-8-9-21-22(15-18)27-14-13-26-21)7-4-11-24-12-10-19(16-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19,25H,4,7,10-14,16H2/b23-20-/t19-/m1/s1.
What are the key properties of (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine?
(NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine has a molecular weight of 366.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(3S)-3-phenylpyrrolidin-1-yl]butylidene]hydroxylamine is sourced from PubChem (CID 7367290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).