ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate

C22H27FN4O3 — CID 4186920

IUPACethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1ccc(OC)c(CN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H27FN4O3/c1-3-30-22(28)25-24-15-17-4-9-21(29-2)18(14-17)16-26-10-12-27(13-11-26)20-7-5-19(23)6-8-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,28)
InChIKeyBVNKTDQVUVQDTO-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.24
Rot. Bonds7

About ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate

ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate (PubChem CID 4186920) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate
PubChem CID4186920
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nameethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1ccc(OC)c(CN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H27FN4O3/c1-3-30-22(28)25-24-15-17-4-9-21(29-2)18(14-17)16-26-10-12-27(13-11-26)20-7-5-19(23)6-8-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,28)
InChIKeyBVNKTDQVUVQDTO-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8704243
ethyl N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]carbamate
CID 6910070
N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-2-phenylacetamide
CID 171985779
ethyl N-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]carbamate
CID 54480255
4-fluoro-N-[[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]methylideneamino]benzenesulfonamide
CID 1007976
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135748100
N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]pyridine-3-carboxamide
CID 6879261
N-[(Z)-3-[(2Z)-2-[[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6529104
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3932542
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 109027353
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate (CID 4186920) is ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate is CCOC(=O)NN=Cc1ccc(OC)c(CN2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate?
The InChIKey is BVNKTDQVUVQDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-3-30-22(28)25-24-15-17-4-9-21(29-2)18(14-17)16-26-10-12-27(13-11-26)20-7-5-19(23)6-8-20/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,28).
What are the key properties of ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate?
ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate has a molecular weight of 414.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 4186920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).