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

C25H36BrN3O4 — CID 91009944

IUPACmethyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(/N=C(\CC)c1ccc(Br)cc1)=C1/CCCCON1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C25H36BrN3O4/c1-6-10-21(27-20(7-2)18-12-14-19(26)15-13-18)22-11-8-9-16-33-29(22)24(30)23(17(3)4)28-25(31)32-5/h12-15,17,23H,6-11,16H2,1-5H3,(H,28,31)/b22-21+,27-20+
InChIKeyNWYDUOPYTJGAAV-VKRTYVJWSA-N
MW522.48 g/mol
LogP5.98
Rot. Bonds8

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

methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91009944) has the molecular formula C25H36BrN3O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91009944
Molecular FormulaC25H36BrN3O4
Molecular Weight522.48 g/mol
Exact Mass521.19
IUPAC Namemethyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(/N=C(\CC)c1ccc(Br)cc1)=C1/CCCCON1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C25H36BrN3O4/c1-6-10-21(27-20(7-2)18-12-14-19(26)15-13-18)22-11-8-9-16-33-29(22)24(30)23(17(3)4)28-25(31)32-5/h12-15,17,23H,6-11,16H2,1-5H3,(H,28,31)/b22-21+,27-20+
InChIKeyNWYDUOPYTJGAAV-VKRTYVJWSA-N
XLogP5.98
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90922305
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91009944) is methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(/N=C(\CC)c1ccc(Br)cc1)=C1/CCCCON1C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NWYDUOPYTJGAAV-VKRTYVJWSA-N. The full InChI is InChI=1S/C25H36BrN3O4/c1-6-10-21(27-20(7-2)18-12-14-19(26)15-13-18)22-11-8-9-16-33-29(22)24(30)23(17(3)4)28-25(31)32-5/h12-15,17,23H,6-11,16H2,1-5H3,(H,28,31)/b22-21+,27-20+.
What are the key properties of methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 522.48 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(3E)-3-[1-[1-(4-bromophenyl)propylideneamino]butylidene]oxazepan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91009944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).