3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide

C28H37FN4O3 — CID 168926823

IUPAC3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide
SMILESC=C(Nc1ccc(NC(=O)N2CCC(C(C)(C)C)C2)cc1)c1c(F)cc(OCCOC)cc1/N=C/C
InChIInChI=1S/C28H37FN4O3/c1-7-30-25-17-23(36-15-14-35-6)16-24(29)26(25)19(2)31-21-8-10-22(11-9-21)32-27(34)33-13-12-20(18-33)28(3,4)5/h7-11,16-17,20,31H,2,12-15,18H2,1,3-6H3,(H,32,34)/b30-7+
InChIKeyPPBTXUZKDAHGON-YRICHZAJSA-N
MW496.63 g/mol
LogP6.56
Rot. Bonds9

About 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 168926823) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide
PubChem CID168926823
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide
SMILESC=C(Nc1ccc(NC(=O)N2CCC(C(C)(C)C)C2)cc1)c1c(F)cc(OCCOC)cc1/N=C/C
InChIInChI=1S/C28H37FN4O3/c1-7-30-25-17-23(36-15-14-35-6)16-24(29)26(25)19(2)31-21-8-10-22(11-9-21)32-27(34)33-13-12-20(18-33)28(3,4)5/h7-11,16-17,20,31H,2,12-15,18H2,1,3-6H3,(H,32,34)/b30-7+
InChIKeyPPBTXUZKDAHGON-YRICHZAJSA-N
XLogP6.56
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenyl]-1-N-methylbenzene-1,4-diamine
CID 168926957
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]urea
CID 168927114
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(methylamino)propanamide
CID 168927219
3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 171419946
N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]-2-(oxolan-2-ylmethoxy)acetamide
CID 168926953
1-N'-[4-[1-[4-but-3-enoxy-2-(ethylideneamino)-6-fluorophenyl]ethenylamino]phenyl]-1-N-(2,2-dimethylpropyl)cyclopropane-1,1-dicarboxamide;ethane
CID 168927264
butane;1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenylamino]phenyl]-3-(3-methylbutyl)urea
CID 168927518
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
CID 168927083
(3R)-N-[3-(2-methoxyethoxy)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 95592117
N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-N'-(1,1,1-trifluoro-2-methylpropan-2-yl)propanediamide
CID 168926885
N-[4-(2-aminoethoxy)phenyl]-4-methylpiperidine-1-carboxamide
CID 79160192
N-[4-(2-methoxyethoxy)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carboxamide
CID 55820039

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide (CID 168926823) is 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide is C=C(Nc1ccc(NC(=O)N2CCC(C(C)(C)C)C2)cc1)c1c(F)cc(OCCOC)cc1/N=C/C.
What is the InChIKey of 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is PPBTXUZKDAHGON-YRICHZAJSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-7-30-25-17-23(36-15-14-35-6)16-24(29)26(25)19(2)31-21-8-10-22(11-9-21)32-27(34)33-13-12-20(18-33)28(3,4)5/h7-11,16-17,20,31H,2,12-15,18H2,1,3-6H3,(H,32,34)/b30-7+.
What are the key properties of 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-methoxyethoxy)phenyl]ethenylamino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 168926823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).