(NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine

C18H17NO4 — CID 40542779

IUPAC(NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO4/c1-21-13-5-2-11(3-6-13)18(19-20)15-9-14(15)12-4-7-16-17(8-12)23-10-22-16/h2-8,14-15,20H,9-10H2,1H3/b19-18+/t14-,15+/m1/s1
InChIKeyFQBOLMUTDDLPMN-YPWSZFOLSA-N
MW311.34 g/mol
LogP3.41
Rot. Bonds4

About (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine

(NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine (PubChem CID 40542779) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine
PubChem CID40542779
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine
SMILESCOc1ccc(/C(=N\O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO4/c1-21-13-5-2-11(3-6-13)18(19-20)15-9-14(15)12-4-7-16-17(8-12)23-10-22-16/h2-8,14-15,20H,9-10H2,1H3/b19-18+/t14-,15+/m1/s1
InChIKeyFQBOLMUTDDLPMN-YPWSZFOLSA-N
XLogP3.41
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.41
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-(1,3-benzodioxol-5-yl)cyclopropyl]-1-(4-methoxyphenyl)-N-propan-2-yloxymethanimine
CID 3815229
(NE)-N-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-phenylmethylidene]hydroxylamine
CID 40542857
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142121307
(E)-1-[(1S,2S)-2-(4-chlorophenyl)cyclopropyl]-N-[(2,4-dichlorophenyl)methoxy]-1-(4-methoxyphenyl)methanimine
CID 40856970
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
N-(2-amino-5-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119421668
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)-5-methylmorpholin-4-yl]methanone
CID 110369613
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine (CID 40542779) is (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine is COc1ccc(/C(=N\O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
The InChIKey is FQBOLMUTDDLPMN-YPWSZFOLSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-13-5-2-11(3-6-13)18(19-20)15-9-14(15)12-4-7-16-17(8-12)23-10-22-16/h2-8,14-15,20H,9-10H2,1H3/b19-18+/t14-,15+/m1/s1.
What are the key properties of (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine?
(NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine has a molecular weight of 311.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[(1S,2S)-2-(1,3-benzodioxol-5-yl)cyclopropyl]-(4-methoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 40542779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).