(E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine

C18H24F2N2O3 — CID 110173541

IUPAC(E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine
SMILESCOCC1CCCN1/N=C/c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C18H24F2N2O3/c1-23-12-15-3-2-8-22(15)21-10-14-6-7-16(25-18(19)20)17(9-14)24-11-13-4-5-13/h6-7,9-10,13,15,18H,2-5,8,11-12H2,1H3/b21-10+
InChIKeyMCMXNGYTDFOKEU-UFFVCSGVSA-N
MW354.40 g/mol
LogP3.52
Rot. Bonds9

About (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine

(E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine (PubChem CID 110173541) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine
PubChem CID110173541
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name(E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine
SMILESCOCC1CCCN1/N=C/c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C18H24F2N2O3/c1-23-12-15-3-2-8-22(15)21-10-14-6-7-16(25-18(19)20)17(9-14)24-11-13-4-5-13/h6-7,9-10,13,15,18H,2-5,8,11-12H2,1H3/b21-10+
InChIKeyMCMXNGYTDFOKEU-UFFVCSGVSA-N
XLogP3.52
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-N-(2,6-dimethylpiperidin-1-yl)methanimine
CID 9627226
(E)-N-(2,6-dimethylpiperidin-1-yl)-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 9642140
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-N-morpholin-4-ylmethanimine
CID 9904574
N-(azepan-1-yl)-1-(3,4-diethoxyphenyl)methanimine
CID 256058
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2,6-dimethylmorpholin-4-yl)methanimine
CID 118711351
6,7-dimethoxy-2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3,4-dihydroisoquinolin-2-ium
CID 11080241
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(3-methoxyphenyl)methanimine
CID 134890406
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-morpholin-4-ylmethanimine
CID 4775466
(Z)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-morpholin-4-ylmethanimine
CID 6211285
(Z)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-morpholin-4-ylmethanimine
CID 9216815
N-{(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene}morpholin-4-amine
CID 9683923
N-(2,6-dimethylpiperidin-1-yl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 23878734

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine?
The IUPAC name of (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine (CID 110173541) is (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine.
What is the SMILES notation for (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine?
The canonical SMILES for (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine is COCC1CCCN1/N=C/c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine?
The InChIKey is MCMXNGYTDFOKEU-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c1-23-12-15-3-2-8-22(15)21-10-14-6-7-16(25-18(19)20)17(9-14)24-11-13-4-5-13/h6-7,9-10,13,15,18H,2-5,8,11-12H2,1H3/b21-10+.
What are the key properties of (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine?
(E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine has a molecular weight of 354.40 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(methoxymethyl)pyrrolidin-1-yl]methanimine is sourced from PubChem (CID 110173541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).