methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H36BrN3O3 — CID 90922305

IUPACmethyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC/C(=N\C(=C1/CCCN1C(=O)C(NC(=O)OC)C(C)C)C(C)CC)c1ccc(Br)cc1
InChIInChI=1S/C25H36BrN3O3/c1-7-17(5)23(27-20(8-2)18-11-13-19(26)14-12-18)21-10-9-15-29(21)24(30)22(16(3)4)28-25(31)32-6/h11-14,16-17,22H,7-10,15H2,1-6H3,(H,28,31)/b23-21+,27-20+
InChIKeyPNAOYJGRARZTHE-PNZKZJETSA-N
MW506.49 g/mol
LogP5.91
Rot. Bonds8

About methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90922305) has the molecular formula C25H36BrN3O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90922305
Molecular FormulaC25H36BrN3O3
Molecular Weight506.49 g/mol
Exact Mass505.19
IUPAC Namemethyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC/C(=N\C(=C1/CCCN1C(=O)C(NC(=O)OC)C(C)C)C(C)CC)c1ccc(Br)cc1
InChIInChI=1S/C25H36BrN3O3/c1-7-17(5)23(27-20(8-2)18-11-13-19(26)14-12-18)21-10-9-15-29(21)24(30)22(16(3)4)28-25(31)32-6/h11-14,16-17,22H,7-10,15H2,1-6H3,(H,28,31)/b23-21+,27-20+
InChIKeyPNAOYJGRARZTHE-PNZKZJETSA-N
XLogP5.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160736423
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67522733
methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77306466
methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91009944
methyl N-[1-[(2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91290372
methyl N-[1-[(3E)-3-[7-(4-bromophenyl)-3,4,5,6-tetrahydroazepin-2-ylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91326639
N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide
CID 123424637
methyl N-[1-[3-[[[2-amino-1-(4-bromophenyl)ethylidene]amino]methyl]-3,4-dihydropyrazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123925224
tert-butyl (2Z)-4-amino-2-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
CID 123931340
methyl N-[(5E)-5-[6-(4-bromophenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]-1-methylpyrrolidin-3-yl]carbamate
CID 123931579
methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129019001
methyl N-[1-[5-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-3-(propan-2-ylcarbamoyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129019020

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90922305) is methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC/C(=N\C(=C1/CCCN1C(=O)C(NC(=O)OC)C(C)C)C(C)CC)c1ccc(Br)cc1.
What is the InChIKey of methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PNAOYJGRARZTHE-PNZKZJETSA-N. The full InChI is InChI=1S/C25H36BrN3O3/c1-7-17(5)23(27-20(8-2)18-11-13-19(26)14-12-18)21-10-9-15-29(21)24(30)22(16(3)4)28-25(31)32-6/h11-14,16-17,22H,7-10,15H2,1-6H3,(H,28,31)/b23-21+,27-20+.
What are the key properties of methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 506.49 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90922305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).